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CHEMDIV-ZINC06749482

 MMsINC code: MMs01012191
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCCc2ccccc2)cc1C
InChI:   InChI=1/C19H18N4O2S/c1-13-9-15-17(26-13)10-16-19(25)23(21-12-22(15)16)11-18(24)20-8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.33885  SlogP: 2.61729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529106  Sterimol/B1: 2.54066  Sterimol/B2: 3.82264  Sterimol/B3: 4.2682
  Sterimol/B4: 6.22791  Sterimol/L: 20.7416 
 
 Surface and Volume Properties
  Accessible surface: 645.623  Positive charged surface: 368.933  Negative charged surface: 276.69  Volume: 339.875
  Hydrophobic surface: 514.345  Hydrophilic surface: 131.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.