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ENAMINE-ZINC03383329

 MMsINC code: MMs01408473
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H25N3O2S/c27-20(24-17-10-5-7-14-6-1-2-8-15(14)17)13-12-19-25-22(28)21-16-9-3-4-11-18(16)29-23(21)26-19/h1-2,6,8,17H,3-5,7,9-13H2,(H,24,27)(H,25,26,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.85044  SlogP: 4.46971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491424  Sterimol/B1: 2.14869  Sterimol/B2: 2.52736  Sterimol/B3: 5.77584
  Sterimol/B4: 6.4992  Sterimol/L: 20.169 
 
 Surface and Volume Properties
  Accessible surface: 681.798  Positive charged surface: 458.749  Negative charged surface: 223.049  Volume: 385.25
  Hydrophobic surface: 571.947  Hydrophilic surface: 109.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.