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CHEMDIV-ZINC04093868

 MMsINC code: MMs00925577
Type: Neutral
Formula: C18H14N4O2S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(cc1)-c1ccccc1)c1[nH]ncn1
InChI:   InChI=1/C18H14N4O2S/c23-16-10-15(25-18-19-11-20-21-18)17(24)22(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,20,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -6.34141  SlogP: 2.8959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785497  Sterimol/B1: 3.38753  Sterimol/B2: 3.94953  Sterimol/B3: 4.42322
  Sterimol/B4: 6.05466  Sterimol/L: 17.1687 
 
 Surface and Volume Properties
  Accessible surface: 587.797  Positive charged surface: 309.367  Negative charged surface: 267.359  Volume: 312.125
  Hydrophobic surface: 379.632  Hydrophilic surface: 208.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.