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CHEMDIV-ZINC00959021

 MMsINC code: MMs00860558
Type: Neutral
Formula: C17H13N3O3S2
SMILES:   S1C2=C(SC3C(C2c2c4c(n(c2)C)cccc4)C(=O)NC3=O)NC1=O
InChI:   InChI=1/C17H13N3O3S2/c1-20-6-8(7-4-2-3-5-9(7)20)10-11-12(15(22)18-14(11)21)24-16-13(10)25-17(23)19-16/h2-6,10-12H,1H3,(H,19,23)(H,18,21,22)/t10-,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -4.55072  SlogP: 2.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254417  Sterimol/B1: 2.44994  Sterimol/B2: 4.01674  Sterimol/B3: 5.82676
  Sterimol/B4: 7.3351  Sterimol/L: 13.1008 
 
 Surface and Volume Properties
  Accessible surface: 540.908  Positive charged surface: 292.69  Negative charged surface: 245.605  Volume: 308.125
  Hydrophobic surface: 276.522  Hydrophilic surface: 264.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.