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OTAVA-ZINC01783385

 MMsINC code: MMs02562550
Type: Neutral
Formula: C21H16ClN3O2S2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(cc23)-c2ccccc2)ccc1OC
InChI:   InChI=1/C21H16ClN3O2S2/c1-27-17-8-7-14(9-16(17)22)25-19(26)11-28-20-15-10-18(13-5-3-2-4-6-13)29-21(15)24-12-23-20/h2-10,12H,11H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=104.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.963 g/mol  logS: -9.06161  SlogP: 5.7511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994398  Sterimol/B1: 2.54025  Sterimol/B2: 2.78383  Sterimol/B3: 4.10264
  Sterimol/B4: 9.62641  Sterimol/L: 21.0006 
 
 Surface and Volume Properties
  Accessible surface: 703.738  Positive charged surface: 375.54  Negative charged surface: 322.78  Volume: 385.625
  Hydrophobic surface: 557.161  Hydrophilic surface: 146.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.