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CHEMDIV-ZINC05025732

 MMsINC code: MMs00979649
Type: Neutral
Formula: C18H15N3O3S2
SMILES:   s1c2cc(ccc2nc1Nc1sc2c(n1)c(OCC)ccc2)C(OC)=O
InChI:   InChI=1/C18H15N3O3S2/c1-3-24-12-5-4-6-13-15(12)20-18(25-13)21-17-19-11-8-7-10(16(22)23-2)9-14(11)26-17/h4-9H,3H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -6.33822  SlogP: 4.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357282  Sterimol/B1: 2.37833  Sterimol/B2: 2.37855  Sterimol/B3: 2.98641
  Sterimol/B4: 7.14464  Sterimol/L: 21.4215 
 
 Surface and Volume Properties
  Accessible surface: 645.774  Positive charged surface: 396.94  Negative charged surface: 248.834  Volume: 338.125
  Hydrophobic surface: 493.72  Hydrophilic surface: 152.054
 
 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.