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CHEMDIV-ZINC06771809

 MMsINC code: MMs01019374
Type: Neutral
Formula: C20H22ClN3O2S
SMILES:   Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C20H22ClN3O2S/c1-3-24-8-4-5-13(24)11-22-19(25)17-10-15-18(27-17)14-7-6-12(21)9-16(14)23(2)20(15)26/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.934 g/mol  logS: -5.46313  SlogP: 3.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317751  Sterimol/B1: 2.45201  Sterimol/B2: 3.65495  Sterimol/B3: 5.06936
  Sterimol/B4: 6.60968  Sterimol/L: 19.5478 
 
 Surface and Volume Properties
  Accessible surface: 662.806  Positive charged surface: 391.312  Negative charged surface: 271.494  Volume: 369
  Hydrophobic surface: 559.475  Hydrophilic surface: 103.331
 
 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


MMs01019375
CHEMDIV-ZINC06771809