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PUBCHEM-ZINC00367736

 MMsINC code: MMs02664827
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)c1cc2c(cc1)C(=O)N(CC)C2=O)CC
InChI:   InChI=1/C15H14N4O3S/c1-3-11-17-18-15(23-11)16-12(20)8-5-6-9-10(7-8)14(22)19(4-2)13(9)21/h5-7H,3-4H2,1-2H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -4.3642  SlogP: 1.96867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169364  Sterimol/B1: 2.07455  Sterimol/B2: 3.64297  Sterimol/B3: 3.80959
  Sterimol/B4: 4.67  Sterimol/L: 20.0582 
 
 Surface and Volume Properties
  Accessible surface: 568.07  Positive charged surface: 321.408  Negative charged surface: 246.662  Volume: 289.75
  Hydrophobic surface: 355.632  Hydrophilic surface: 212.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.