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OTAVA-ZINC05237616

 MMsINC code: MMs02591048
Type: Neutral
Formula: C22H20N2O2S2
SMILES:   s1cc(c2c1N=C(SCCCCOc1ccccc1)NC2=O)-c1ccccc1
InChI:   InChI=1/C22H20N2O2S2/c25-20-19-18(16-9-3-1-4-10-16)15-28-21(19)24-22(23-20)27-14-8-7-13-26-17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=52.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -7.87894  SlogP: 5.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00979298  Sterimol/B1: 2.9029  Sterimol/B2: 3.04416  Sterimol/B3: 3.76144
  Sterimol/B4: 5.10122  Sterimol/L: 24.0483 
 
 Surface and Volume Properties
  Accessible surface: 702.483  Positive charged surface: 385.76  Negative charged surface: 316.723  Volume: 380.75
  Hydrophobic surface: 596.157  Hydrophilic surface: 106.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.