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CHEMDIV-ZINC06867230

 MMsINC code: MMs01048861
Type: Neutral
Formula: C21H21ClN2OS
SMILES:   Clc1cc(ccc1)CSc1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H21ClN2OS/c22-17-7-5-6-16(12-17)15-26-20-13-24(19-9-2-1-8-18(19)20)14-21(25)23-10-3-4-11-23/h1-2,5-9,12-13H,3-4,10-11,14-15H2

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Potential Energy
Epot(MMFF94)=63.4413 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: 0.0637331  Sterimol/B1: 2.49228  Sterimol/B2: 4.16898  Sterimol/B3: 4.27432
  Sterimol/B4: 9.67775  Sterimol/L: 18.2417 
 
 Surface and Volume Properties
  Accessible surface: 666.99  Positive charged surface: 376.501  Negative charged surface: 284.645  Volume: 367.25
  Hydrophobic surface: 602.567  Hydrophilic surface: 64.423
 
 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.