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PUBCHEM-ZINC02975095

 MMsINC code: MMs02970912
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(NC(=O)C(C)C)cc1
InChI:   InChI=1/C20H25N3O3S/c1-15(2)20(24)22-17-8-10-18(11-9-17)27(25,26)23-13-4-3-7-19(23)16-6-5-12-21-14-16/h5-6,8-12,14-15,19H,3-4,7,13H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.17534  SlogP: 3.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668725  Sterimol/B1: 2.31185  Sterimol/B2: 5.17488  Sterimol/B3: 5.59061
  Sterimol/B4: 6.53141  Sterimol/L: 16.9424 
 
 Surface and Volume Properties
  Accessible surface: 624.671  Positive charged surface: 424.165  Negative charged surface: 200.506  Volume: 365.375
  Hydrophobic surface: 504.798  Hydrophilic surface: 119.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.