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ENAMINE-ZINC06052152

 MMsINC code: MMs01651745
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NC1CCCc3c1cccc3)cccc2)CC
InChI:   InChI=1/C22H26N2O3S/c1-2-28(26,27)24-15-18-10-4-3-9-17(18)14-21(24)22(25)23-20-13-7-11-16-8-5-6-12-19(16)20/h3-6,8-10,12,20-21H,2,7,11,13-15H2,1H3,(H,23,25)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.59489  SlogP: 3.31864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155054  Sterimol/B1: 2.39133  Sterimol/B2: 2.56216  Sterimol/B3: 6.42703
  Sterimol/B4: 8.7703  Sterimol/L: 16.3475 
 
 Surface and Volume Properties
  Accessible surface: 626.872  Positive charged surface: 398.242  Negative charged surface: 228.63  Volume: 377.5
  Hydrophobic surface: 541.504  Hydrophilic surface: 85.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.