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CHEMDIV-ZINC06749459

 MMsINC code: MMs01012168
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCc3c2cccc3)cc1C
InChI:   InChI=1/C19H16N4O2S/c1-12-8-15-17(26-12)9-16-19(25)23(20-11-22(15)16)10-18(24)21-7-6-13-4-2-3-5-14(13)21/h2-5,8-9,11H,6-7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -4.41122  SlogP: 2.84769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477787  Sterimol/B1: 3.18568  Sterimol/B2: 4.18808  Sterimol/B3: 5.04313
  Sterimol/B4: 5.16744  Sterimol/L: 19.2003 
 
 Surface and Volume Properties
  Accessible surface: 600.136  Positive charged surface: 338.066  Negative charged surface: 262.07  Volume: 327.625
  Hydrophobic surface: 487.978  Hydrophilic surface: 112.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.