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CHEMDIV-ZINC02722978

 MMsINC code: MMs00886815
Type: Neutral
Formula: C16H13N3O3S2
SMILES:   S1CCC(NC(=O)c2sc3N=C4N(C=CC=C4C)C(=O)c3c2)C1=O
InChI:   InChI=1/C16H13N3O3S2/c1-8-3-2-5-19-12(8)18-14-9(15(19)21)7-11(24-14)13(20)17-10-4-6-23-16(10)22/h2-3,5,7,10H,4,6H2,1H3,(H,17,20)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -5.0235  SlogP: 2.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188829  Sterimol/B1: 1.969  Sterimol/B2: 3.38222  Sterimol/B3: 3.73438
  Sterimol/B4: 7.26678  Sterimol/L: 17.5245 
 
 Surface and Volume Properties
  Accessible surface: 569.343  Positive charged surface: 281.877  Negative charged surface: 287.465  Volume: 302
  Hydrophobic surface: 390.635  Hydrophilic surface: 178.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.