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ENAMINE-ZINC06467663

 MMsINC code: MMs01663619
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)c1nccn1C
InChI:   InChI=1/C18H16ClN3O3S/c1-21-11-10-20-18(21)17(23)13-8-9-15(19)16(12-13)26(24,25)22(2)14-6-4-3-5-7-14/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -4.25945  SlogP: 3.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122062  Sterimol/B1: 3.43325  Sterimol/B2: 3.99512  Sterimol/B3: 5.26373
  Sterimol/B4: 7.03697  Sterimol/L: 15.3244 
 
 Surface and Volume Properties
  Accessible surface: 586.704  Positive charged surface: 343.395  Negative charged surface: 243.309  Volume: 334.75
  Hydrophobic surface: 485.793  Hydrophilic surface: 100.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.