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ENAMINE-ZINC03369796

 MMsINC code: MMs01401073
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(ccc2nc1NC(=O)CCNS(=O)(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H21N3O3S2/c1-12-4-7-16-17(10-12)26-19(21-16)22-18(23)8-9-20-27(24,25)15-6-5-13(2)14(3)11-15/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=39.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -5.80982  SlogP: 3.52866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365409  Sterimol/B1: 3.51523  Sterimol/B2: 3.61861  Sterimol/B3: 4.40245
  Sterimol/B4: 6.79046  Sterimol/L: 18.8749 
 
 Surface and Volume Properties
  Accessible surface: 682.243  Positive charged surface: 379.235  Negative charged surface: 303.008  Volume: 362.875
  Hydrophobic surface: 522.938  Hydrophilic surface: 159.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.