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CHEMDIV-ZINC06841212

 MMsINC code: MMs01045964
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-12-16-19(22-15-10-6-7-11-23(15)20(16)25)26-17(12)18(24)21-13(2)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,21,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.0394  SlogP: 4.31272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331232  Sterimol/B1: 1.969  Sterimol/B2: 2.88798  Sterimol/B3: 4.33377
  Sterimol/B4: 7.76279  Sterimol/L: 18.6217 
 
 Surface and Volume Properties
  Accessible surface: 622.64  Positive charged surface: 375.54  Negative charged surface: 247.1  Volume: 344.125
  Hydrophobic surface: 531.356  Hydrophilic surface: 91.284
 
 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.