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ENAMINE-ZINC05018641

 MMsINC code: MMs01575594
Type: Neutral
Formula: C12H9N3O3S
SMILES:   S(C(C#N)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C12H9N3O3S/c1-7(5-13)19-12-15-14-11(18-12)8-2-3-9-10(4-8)17-6-16-9/h2-4,7H,6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.288 g/mol  logS: -5.63473  SlogP: 2.46948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202335  Sterimol/B1: 2.36005  Sterimol/B2: 2.43557  Sterimol/B3: 3.56001
  Sterimol/B4: 5.12576  Sterimol/L: 17.4026 
 
 Surface and Volume Properties
  Accessible surface: 478.545  Positive charged surface: 255.646  Negative charged surface: 222.9  Volume: 233.25
  Hydrophobic surface: 232.562  Hydrophilic surface: 245.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.