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ENAMINE-ZINC03503928

 MMsINC code: MMs01478422
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1
InChI:   InChI=1/C17H15N3O3S2/c1-20(13-7-3-2-4-8-13)25(22,23)15-10-6-5-9-14(15)16(21)19-17-18-11-12-24-17/h2-12H,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.56366  SlogP: 3.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106524  Sterimol/B1: 2.01534  Sterimol/B2: 3.55526  Sterimol/B3: 6.71516
  Sterimol/B4: 7.31731  Sterimol/L: 17.0837 
 
 Surface and Volume Properties
  Accessible surface: 566.146  Positive charged surface: 316.12  Negative charged surface: 250.026  Volume: 321
  Hydrophobic surface: 473.7  Hydrophilic surface: 92.446
 
 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.