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PUBCHEM-ZINC02043439

 MMsINC code: MMs02864061
Type: Neutral
Formula: C16H15N5O3S
SMILES:   S(=O)(=O)(N=C(N)N)c1ccc(NCC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-8,19H,9H2,(H4,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.394 g/mol  logS: -4.40224  SlogP: 0.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366515  Sterimol/B1: 2.55006  Sterimol/B2: 3.2611  Sterimol/B3: 4.12267
  Sterimol/B4: 6.97465  Sterimol/L: 19.1108 
 
 Surface and Volume Properties
  Accessible surface: 602.13  Positive charged surface: 325.493  Negative charged surface: 276.637  Volume: 306.75
  Hydrophobic surface: 309.414  Hydrophilic surface: 292.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.