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ENAMINE-ZINC06357402

 MMsINC code: MMs01662241
Type: Neutral
Formula: C23H32N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCC13CC4CC(C1)CC(C3)C4)cccc2)CC
InChI:   InChI=1/C23H32N2O3S/c1-2-29(27,28)25-14-20-6-4-3-5-19(20)10-21(25)22(26)24-15-23-11-16-7-17(12-23)9-18(8-16)13-23/h3-6,16-18,21H,2,7-15H2,1H3,(H,24,26)/t16-,17+,18-,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -5.64385  SlogP: 3.36197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947188  Sterimol/B1: 2.32435  Sterimol/B2: 3.51647  Sterimol/B3: 4.71569
  Sterimol/B4: 8.03226  Sterimol/L: 17.1707 
 
 Surface and Volume Properties
  Accessible surface: 627.676  Positive charged surface: 435.438  Negative charged surface: 192.238  Volume: 394.875
  Hydrophobic surface: 539.213  Hydrophilic surface: 88.463
 
 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.