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ASINEX-ZINC00929894
MMsINC code: MMs00224275
Type:
Neutral
Formula:
C
2
5
H
2
6
N
4
O
3
S
2
SMILES:
s1c2cc(OCC)ccc2nc1NC(=O)CSc1ncc(n1CC1OCCC1)-c1ccccc1
InChI:
InChI=1/C25H26N4O3S2/c1-2-31-18-10-11-20-22(13-18)34-24(27-20)28-23(30)16-33-25-26-14-21(17-7-4-3-5-8-17)29(25)15-19-9-6-12-32-19/h3-5,7-8,10-11,13-14,19H,2,6,9,12,15-16H2,1H3,(H,27,28,30)/t19-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=103.422 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 494.64 g/mol
logS: -8.25732
SlogP: 5.7347
Reactive groups: 0
Topological Properties
Globularity: 0.0125183
Sterimol/B1: 2.75648
Sterimol/B2: 4.07585
Sterimol/B3: 5.79696
Sterimol/B4: 5.83303
Sterimol/L: 25.3194
Surface and Volume Properties
Accessible surface: 811.349
Positive charged surface: 536.531
Negative charged surface: 274.819
Volume: 454.75
Hydrophobic surface: 662.813
Hydrophilic surface: 148.536
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.