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COMGENEX-ZINC04455305

 MMsINC code: MMs01139778
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CCCC
InChI:   InChI=1/C19H25N3O2S/c1-3-5-12-22(14-17(23)21-19-20-11-13-25-19)18(24)16(4-2)15-9-7-6-8-10-15/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.71548  SlogP: 3.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120397  Sterimol/B1: 2.36602  Sterimol/B2: 3.42442  Sterimol/B3: 3.88845
  Sterimol/B4: 10.9184  Sterimol/L: 15.3262 
 
 Surface and Volume Properties
  Accessible surface: 638.823  Positive charged surface: 418.722  Negative charged surface: 220.101  Volume: 354.625
  Hydrophobic surface: 520.62  Hydrophilic surface: 118.203
 
 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.