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PUBCHEM-ZINC00415946

 MMsINC code: MMs02679324
Type: Neutral
Formula: C15H14N4O2S
SMILES:   s1ccnc1NC(=O)CN1C(=Nc2c(cccc2)C1=O)CC
InChI:   InChI=1/C15H14N4O2S/c1-2-12-17-11-6-4-3-5-10(11)14(21)19(12)9-13(20)18-15-16-7-8-22-15/h3-8H,2,9H2,1H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -3.76239  SlogP: 2.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105613  Sterimol/B1: 2.40779  Sterimol/B2: 3.66653  Sterimol/B3: 4.44728
  Sterimol/B4: 8.17491  Sterimol/L: 16.2073 
 
 Surface and Volume Properties
  Accessible surface: 538.888  Positive charged surface: 325.713  Negative charged surface: 213.175  Volume: 280.25
  Hydrophobic surface: 405  Hydrophilic surface: 133.888
 
 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.