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OTAVA-ZINC02887580

MMsINC code: MMs02580623

Type: Neutral
Formula: C20H19Cl2N3OS
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)NC(=O)CNc1cc(C)c(cc1)C
InChI:   InChI=1/C20H19Cl2N3OS/c1-12-6-7-15(8-13(12)2)23-11-18(26)25-20-24-10-16(27-20)9-14-4-3-5-17(21)19(14)22/h3-8,10,23H,9,11H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=103.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.364 g/mol  logS: -7.02141  SlogP: 5.70811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381958  Sterimol/B1: 3.28892  Sterimol/B2: 3.8092  Sterimol/B3: 4.49455
  Sterimol/B4: 5.80702  Sterimol/L: 20.2327 
 
 Surface and Volume Properties
  Accessible surface: 686.607  Positive charged surface: 360.684  Negative charged surface: 325.923  Volume: 374.75
  Hydrophobic surface: 597.189  Hydrophilic surface: 89.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.