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CHEMDIV-ZINC06752335

 MMsINC code: MMs01015498
Type: Neutral
Formula: C19H21ClN4OS
SMILES:   Clc1cc(ccc1)CSc1nc2c(n1CC(=O)NCCCC)cncc2
InChI:   InChI=1/C19H21ClN4OS/c1-2-3-8-22-18(25)12-24-17-11-21-9-7-16(17)23-19(24)26-13-14-5-4-6-15(20)10-14/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=35.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.923 g/mol  logS: -5.78255  SlogP: 4.8261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641188  Sterimol/B1: 3.53627  Sterimol/B2: 3.8868  Sterimol/B3: 4.44872
  Sterimol/B4: 10.9422  Sterimol/L: 17.6915 
 
 Surface and Volume Properties
  Accessible surface: 684.606  Positive charged surface: 432.248  Negative charged surface: 252.358  Volume: 363.375
  Hydrophobic surface: 557.807  Hydrophilic surface: 126.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.