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ENAMINE-ZINC03333340

 MMsINC code: MMs01378136
Type: Neutral
Formula: C17H17F3N2O4S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1occc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H17F3N2O4S/c18-17(19,20)13-6-1-2-8-15(13)27(24,25)22-9-3-7-14(22)16(23)21-11-12-5-4-10-26-12/h1-2,4-6,8,10,14H,3,7,9,11H2,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.393 g/mol  logS: -4.59941  SlogP: 3.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174304  Sterimol/B1: 2.7246  Sterimol/B2: 2.94534  Sterimol/B3: 6.07645
  Sterimol/B4: 8.10818  Sterimol/L: 14.3256 
 
 Surface and Volume Properties
  Accessible surface: 583.138  Positive charged surface: 301.878  Negative charged surface: 281.26  Volume: 325.25
  Hydrophobic surface: 428.123  Hydrophilic surface: 155.015
 
 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.