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AURORAFEINCHEMIE-ZINC03222634

 MMsINC code: MMs00455729
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(NC(=O)c1ccccc1)C(C)C)C
InChI:   InChI=1/C20H21N3O2S/c1-12(2)17(22-18(24)14-7-5-4-6-8-14)19(25)23-20-21-15-10-9-13(3)11-16(15)26-20/h4-12,17H,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.01896  SlogP: 3.99782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511933  Sterimol/B1: 3.56186  Sterimol/B2: 3.94601  Sterimol/B3: 4.52714
  Sterimol/B4: 7.07867  Sterimol/L: 19.5002 
 
 Surface and Volume Properties
  Accessible surface: 644.932  Positive charged surface: 357.542  Negative charged surface: 287.39  Volume: 351.5
  Hydrophobic surface: 522.971  Hydrophilic surface: 121.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.