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CHEMDIV-ZINC06751142

 MMsINC code: MMs01014033
Type: Neutral
Formula: C18H20N4OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1[nH]c2cccnc2n1
InChI:   InChI=1/C18H20N4OS/c1-13(9-10-14-6-3-2-4-7-14)20-16(23)12-24-18-21-15-8-5-11-19-17(15)22-18/h2-8,11,13H,9-10,12H2,1H3,(H,20,23)(H,19,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.93756  SlogP: 3.18747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353053  Sterimol/B1: 2.16263  Sterimol/B2: 2.49012  Sterimol/B3: 4.42253
  Sterimol/B4: 8.44554  Sterimol/L: 19.7025 
 
 Surface and Volume Properties
  Accessible surface: 640.624  Positive charged surface: 397.091  Negative charged surface: 243.532  Volume: 330.5
  Hydrophobic surface: 470.738  Hydrophilic surface: 169.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.