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ASINEX-ZINC04938391
MMsINC code: MMs00406270
Type:
Neutral
Formula:
C
2
2
H
2
2
N
2
O
3
S
SMILES:
S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1cc2c(cc1)cccc2
InChI:
InChI=1/C22H22N2O3S/c25-22(23-16-17-7-2-1-3-8-17)21-11-6-14-24(21)28(26,27)20-13-12-18-9-4-5-10-19(18)15-20/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,23,25)/t21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=77.9789 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 394.495 g/mol
logS: -5.66917
SlogP: 3.5757
Reactive groups: 0
Topological Properties
Globularity: 0.0649283
Sterimol/B1: 3.00149
Sterimol/B2: 3.10925
Sterimol/B3: 4.93725
Sterimol/B4: 8.94759
Sterimol/L: 18.2169
Surface and Volume Properties
Accessible surface: 650.55
Positive charged surface: 372.354
Negative charged surface: 267.123
Volume: 370.25
Hydrophobic surface: 572.412
Hydrophilic surface: 78.138
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
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.