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CHEMDIV-ZINC06819137

 MMsINC code: MMs01042646
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H25N3O3S/c1-22-14-17(13-19(22)20(24)21-16-8-3-2-4-9-16)27(25,26)23-12-11-15-7-5-6-10-18(15)23/h5-7,10,13-14,16H,2-4,8-9,11-12H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.41359  SlogP: 3.19817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061659  Sterimol/B1: 2.27417  Sterimol/B2: 2.62961  Sterimol/B3: 5.62751
  Sterimol/B4: 8.49741  Sterimol/L: 18.534 
 
 Surface and Volume Properties
  Accessible surface: 644.124  Positive charged surface: 437.114  Negative charged surface: 207.01  Volume: 363.5
  Hydrophobic surface: 541.98  Hydrophilic surface: 102.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.