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ENAMINE-ZINC03571998

 MMsINC code: MMs01514239
Type: Tautomer
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C25H27N3O3S/c1-20(25(29)26-24-15-9-8-14-23(24)21-10-4-2-5-11-21)27-16-18-28(19-17-27)32(30,31)22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -6.09519  SlogP: 3.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934726  Sterimol/B1: 3.57745  Sterimol/B2: 5.10362  Sterimol/B3: 5.92159
  Sterimol/B4: 6.82223  Sterimol/L: 17.1497 
 
 Surface and Volume Properties
  Accessible surface: 714.093  Positive charged surface: 413.942  Negative charged surface: 296.535  Volume: 427.125
  Hydrophobic surface: 615.068  Hydrophilic surface: 99.025
 
 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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Parent related molecule:


MMs01514238
ENAMINE-ZINC03571998