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ENAMINE-ZINC06605435

 MMsINC code: MMs01684740
Type: Neutral
Formula: C21H20ClN3OS
SMILES:   Clc1ccc(N(C(=O)c2cc3c([nH]c(C)c3C)cc2)C=2SCC(N=2)C)cc1
InChI:   InChI=1/C21H20ClN3OS/c1-12-11-27-21(23-12)25(17-7-5-16(22)6-8-17)20(26)15-4-9-19-18(10-15)13(2)14(3)24-19/h4-10,12,24H,11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=189.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.93 g/mol  logS: -6.7529  SlogP: 5.57624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278908  Sterimol/B1: 3.28363  Sterimol/B2: 3.81929  Sterimol/B3: 4.2127
  Sterimol/B4: 8.4108  Sterimol/L: 17.5001 
 
 Surface and Volume Properties
  Accessible surface: 625.812  Positive charged surface: 326.895  Negative charged surface: 293.505  Volume: 365.625
  Hydrophobic surface: 514.185  Hydrophilic surface: 111.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.