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ENAMINE-ZINC07007519

 MMsINC code: MMs01720072
Type: Neutral
Formula: C20H18ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)N1CC(CCC1)C(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C20H18ClN3O2S/c21-15-9-7-13(8-10-15)19(26)24-11-3-4-14(12-24)18(25)23-20-22-16-5-1-2-6-17(16)27-20/h1-2,5-10,14H,3-4,11-12H2,(H,22,23,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.902 g/mol  logS: -5.75145  SlogP: 4.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263283  Sterimol/B1: 2.98009  Sterimol/B2: 3.14535  Sterimol/B3: 3.37172
  Sterimol/B4: 6.03271  Sterimol/L: 21.6199 
 
 Surface and Volume Properties
  Accessible surface: 644.324  Positive charged surface: 344.145  Negative charged surface: 300.179  Volume: 354
  Hydrophobic surface: 539.922  Hydrophilic surface: 104.402
 
 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.