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ENAMINE-ZINC06087801

 MMsINC code: MMs01656020
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CCc3c(C1)cccc3)C2=O)C
InChI:   InChI=1/C22H23N3O2S/c1-14-6-7-17-18(10-14)28-21-20(17)22(27)25(13-23-21)12-19(26)24-9-8-15-4-2-3-5-16(15)11-24/h2-5,13-14H,6-12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.56913  SlogP: 3.83971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545767  Sterimol/B1: 3.1327  Sterimol/B2: 3.99077  Sterimol/B3: 4.13747
  Sterimol/B4: 5.72522  Sterimol/L: 20.5133 
 
 Surface and Volume Properties
  Accessible surface: 646.243  Positive charged surface: 423.053  Negative charged surface: 223.189  Volume: 370.375
  Hydrophobic surface: 534.101  Hydrophilic surface: 112.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.