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CHEMDIV-ZINC05025835

 MMsINC code: MMs00979656
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C21H22ClN3OS/c1-25-21-17(19(24-25)15-7-9-16(22)10-8-15)13-18(27-21)20(26)23-12-11-14-5-3-2-4-6-14/h5,7-10,13H,2-4,6,11-12H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=75.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -7.37573  SlogP: 5.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291275  Sterimol/B1: 1.969  Sterimol/B2: 3.40272  Sterimol/B3: 3.68256
  Sterimol/B4: 10.624  Sterimol/L: 20.3356 
 
 Surface and Volume Properties
  Accessible surface: 688.402  Positive charged surface: 402.166  Negative charged surface: 281.208  Volume: 375.75
  Hydrophobic surface: 611.576  Hydrophilic surface: 76.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.