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CHEMDIV-ZINC06900307

 MMsINC code: MMs01058679
Type: Neutral
Formula: C19H23ClN4OS
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)c2cnc(SC)nc2CCC)cc1
InChI:   InChI=1/C19H23ClN4OS/c1-3-4-17-16(13-21-19(22-17)26-2)18(25)24-11-9-23(10-12-24)15-7-5-14(20)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.939 g/mol  logS: -5.58628  SlogP: 3.76677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982001  Sterimol/B1: 2.19958  Sterimol/B2: 3.39641  Sterimol/B3: 5.26892
  Sterimol/B4: 10.5029  Sterimol/L: 17.3223 
 
 Surface and Volume Properties
  Accessible surface: 655.248  Positive charged surface: 394.24  Negative charged surface: 261.007  Volume: 363.125
  Hydrophobic surface: 536.178  Hydrophilic surface: 119.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.