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CHEMDIV-ZINC05108297

 MMsINC code: MMs00989632
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C18H16N4O2S/c1-12(13-5-3-2-4-6-13)20-17(23)10-22-18(24)15-9-16-14(7-8-25-16)21(15)11-19-22/h2-9,11-12H,10H2,1H3,(H,20,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.2912  SlogP: 2.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569126  Sterimol/B1: 2.35893  Sterimol/B2: 2.6687  Sterimol/B3: 5.20684
  Sterimol/B4: 5.508  Sterimol/L: 19.4115 
 
 Surface and Volume Properties
  Accessible surface: 605.793  Positive charged surface: 317.331  Negative charged surface: 288.462  Volume: 322.625
  Hydrophobic surface: 469.132  Hydrophilic surface: 136.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.