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CHEMDIV-ZINC06867212

 MMsINC code: MMs01048854
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1ccc(cc1)CSc1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H21ClN2OS/c22-17-9-7-16(8-10-17)15-26-20-13-24(19-6-2-1-5-18(19)20)14-21(25)23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.931 g/mol  logS: -5.71134  SlogP: 5.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601319  Sterimol/B1: 2.4949  Sterimol/B2: 3.22816  Sterimol/B3: 4.1008
  Sterimol/B4: 9.68067  Sterimol/L: 19.4409 
 
 Surface and Volume Properties
  Accessible surface: 666.099  Positive charged surface: 377.008  Negative charged surface: 283.248  Volume: 365
  Hydrophobic surface: 601.677  Hydrophilic surface: 64.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.