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CHEMDIV-ZINC06746866

 MMsINC code: MMs01009590
Type: Neutral
Formula: C17H17ClN6O2S
SMILES:   Clc1cc(N2CCN(S(=O)(=O)c3ccc(-n4nnnc4)cc3)CC2)ccc1
InChI:   InChI=1/C17H17ClN6O2S/c18-14-2-1-3-16(12-14)22-8-10-23(11-9-22)27(25,26)17-6-4-15(5-7-17)24-13-19-20-21-24/h1-7,12-13H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.882 g/mol  logS: -3.57177  SlogP: 1.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169895  Sterimol/B1: 2.74367  Sterimol/B2: 4.0794  Sterimol/B3: 5.23887
  Sterimol/B4: 7.48189  Sterimol/L: 14.6818 
 
 Surface and Volume Properties
  Accessible surface: 608.287  Positive charged surface: 280.126  Negative charged surface: 294.177  Volume: 342.625
  Hydrophobic surface: 490.621  Hydrophilic surface: 117.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.