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CHEMDIV-ZINC06867222

 MMsINC code: MMs01048857
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1ccccc1CSc1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H21ClN2OS/c22-18-9-3-1-7-16(18)15-26-20-13-24(19-10-4-2-8-17(19)20)14-21(25)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0041 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: 0.0639044  Sterimol/B1: 2.44192  Sterimol/B2: 3.11803  Sterimol/B3: 6.02897
  Sterimol/B4: 9.03176  Sterimol/L: 18.248 
 
 Surface and Volume Properties
  Accessible surface: 663.506  Positive charged surface: 379.74  Negative charged surface: 277.797  Volume: 367
  Hydrophobic surface: 600.526  Hydrophilic surface: 62.98
 
 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.