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ENAMINE-ZINC03336825

 MMsINC code: MMs01380391
Type: Neutral
Formula: C18H15N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C18H15N3O3S2/c22-17(20-18-19-9-11-25-18)14-5-3-6-15(12-14)26(23,24)21-10-8-13-4-1-2-7-16(13)21/h1-7,9,11-12H,8,10H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -4.74753  SlogP: 3.14677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706272  Sterimol/B1: 2.52137  Sterimol/B2: 3.39326  Sterimol/B3: 4.82082
  Sterimol/B4: 9.18186  Sterimol/L: 16.732 
 
 Surface and Volume Properties
  Accessible surface: 595.363  Positive charged surface: 319.186  Negative charged surface: 276.176  Volume: 331
  Hydrophobic surface: 474.375  Hydrophilic surface: 120.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.