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ENAMINE-ZINC06087790

 MMsINC code: MMs01656010
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC(CCc1ccccc1)C)C2=O)C
InChI:   InChI=1/C23H27N3O2S/c1-15-8-11-18-19(12-15)29-22-21(18)23(28)26(14-24-22)13-20(27)25-16(2)9-10-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3,(H,25,27)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=51.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.0817  SlogP: 4.12591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333006  Sterimol/B1: 3.6954  Sterimol/B2: 3.77907  Sterimol/B3: 3.97068
  Sterimol/B4: 5.75451  Sterimol/L: 22.6076 
 
 Surface and Volume Properties
  Accessible surface: 707.32  Positive charged surface: 460.365  Negative charged surface: 246.955  Volume: 400.125
  Hydrophobic surface: 570.969  Hydrophilic surface: 136.351
 
 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.