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ASINEX-ZINC04133239
MMsINC code: MMs00309015
Type:
Neutral
Formula:
C
2
0
H
2
7
N
3
O
4
S
SMILES:
S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCC1OCCC1
InChI:
InChI=1/C20H27N3O4S/c1-26-16-5-6-18-14(11-16)10-15(19(25)22-18)13-23(7-3-8-24)20(28)21-12-17-4-2-9-27-17/h5-6,10-11,17,24H,2-4,7-9,12-13H2,1H3,(H,21,28)(H,22,25)/t17-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=75.8075 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 405.519 g/mol
logS: -4.33079
SlogP: 1.7686
Reactive groups: 0
Topological Properties
Globularity: 0.0897931
Sterimol/B1: 3.71318
Sterimol/B2: 4.03265
Sterimol/B3: 4.98576
Sterimol/B4: 9.09873
Sterimol/L: 16.5914
Surface and Volume Properties
Accessible surface: 694.564
Positive charged surface: 510.77
Negative charged surface: 183.795
Volume: 384.5
Hydrophobic surface: 513.011
Hydrophilic surface: 181.553
Pharmacophoric Properties
Hydrogen bond donors: 3
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.