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CHEMDIV-ZINC05025869

 MMsINC code: MMs00979672
Type: Neutral
Formula: C21H24ClN3OS
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C21H24ClN3OS/c1-12-5-4-6-17(13(12)2)23-20(26)18-11-16-19(24-25(3)21(16)27-18)14-7-9-15(22)10-8-14/h7-13,17H,4-6H2,1-3H3,(H,23,26)/t12-,13+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=82.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.962 g/mol  logS: -7.59651  SlogP: 5.8689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051934  Sterimol/B1: 3.04769  Sterimol/B2: 4.82918  Sterimol/B3: 5.69574
  Sterimol/B4: 6.52599  Sterimol/L: 19.1419 
 
 Surface and Volume Properties
  Accessible surface: 678.474  Positive charged surface: 388.556  Negative charged surface: 284.247  Volume: 378.25
  Hydrophobic surface: 586.294  Hydrophilic surface: 92.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.