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ENAMINE-ZINC06085638

 MMsINC code: MMs01654734
Type: Neutral
Formula: C16H15ClN6O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-n3nnnc3)cc2)C)cc1
InChI:   InChI=1/C16H15ClN6O3S/c1-22(27(25,26)15-8-2-12(17)3-9-15)10-16(24)19-13-4-6-14(7-5-13)23-11-18-20-21-23/h2-9,11H,10H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.854 g/mol  logS: -3.69761  SlogP: 1.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484414  Sterimol/B1: 2.13705  Sterimol/B2: 2.47696  Sterimol/B3: 5.31131
  Sterimol/B4: 5.92916  Sterimol/L: 20.9761 
 
 Surface and Volume Properties
  Accessible surface: 627.7  Positive charged surface: 288.139  Negative charged surface: 305.733  Volume: 340.75
  Hydrophobic surface: 490.074  Hydrophilic surface: 137.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.