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ENAMINE-ZINC06581991

 MMsINC code: MMs01677063
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S1(=O)(=O)CC(NC(C(=O)Nc2ccccc2OCC)c2ccccc2)CC1
InChI:   InChI=1/C20H24N2O4S/c1-2-26-18-11-7-6-10-17(18)22-20(23)19(15-8-4-3-5-9-15)21-16-12-13-27(24,25)14-16/h3-11,16,19,21H,2,12-14H2,1H3,(H,22,23)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -3.96118  SlogP: 2.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21871  Sterimol/B1: 1.969  Sterimol/B2: 5.19295  Sterimol/B3: 6.92135
  Sterimol/B4: 8.71377  Sterimol/L: 15.5837 
 
 Surface and Volume Properties
  Accessible surface: 662.898  Positive charged surface: 393.333  Negative charged surface: 269.564  Volume: 361.875
  Hydrophobic surface: 527.566  Hydrophilic surface: 135.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.