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PUBCHEM-ZINC00678648

 MMsINC code: MMs02726052
Type: Neutral
Formula: C17H15N3O5S2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)-c1oc(cc1)C=C1C(=O)NC(=S)NC1=O
InChI:   InChI=1/C17H15N3O5S2/c1-20(2)27(23,24)12-6-3-10(4-7-12)14-8-5-11(25-14)9-13-15(21)18-17(26)19-16(13)22/h3-9H,1-2H3,(H2,18,19,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.455 g/mol  logS: -6.12469  SlogP: 1.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420804  Sterimol/B1: 2.20532  Sterimol/B2: 5.30356  Sterimol/B3: 5.44429
  Sterimol/B4: 6.35256  Sterimol/L: 16.8147 
 
 Surface and Volume Properties
  Accessible surface: 626.346  Positive charged surface: 343.499  Negative charged surface: 282.847  Volume: 337.75
  Hydrophobic surface: 367.635  Hydrophilic surface: 258.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.