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ENAMINE-ZINC03578965

 MMsINC code: MMs01516684
Type: Neutral
Formula: C25H27FN2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(CCc1ccccc1)C)c1ccccc1F
InChI:   InChI=1/C25H27FN2O3S/c1-20(16-17-21-10-4-2-5-11-21)27-25(29)19-28(18-22-12-6-3-7-13-22)32(30,31)24-15-9-8-14-23(24)26/h2-15,20H,16-19H2,1H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.566 g/mol  logS: -5.89224  SlogP: 4.42047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101452  Sterimol/B1: 2.16338  Sterimol/B2: 5.40738  Sterimol/B3: 7.47404
  Sterimol/B4: 8.13796  Sterimol/L: 18.8307 
 
 Surface and Volume Properties
  Accessible surface: 731.355  Positive charged surface: 415.459  Negative charged surface: 315.896  Volume: 430.625
  Hydrophobic surface: 639.047  Hydrophilic surface: 92.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.