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COMGENEX-ZINC04708037

 MMsINC code: MMs01153317
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(C)(C)C)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C19H25N3O2S/c1-5-15(14-9-7-6-8-10-14)17(24)22(19(2,3)4)13-16(23)21-18-20-11-12-25-18/h6-12,15H,5,13H2,1-4H3,(H,20,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=110.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.65291  SlogP: 3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246588  Sterimol/B1: 2.52224  Sterimol/B2: 3.81104  Sterimol/B3: 6.57231
  Sterimol/B4: 7.75998  Sterimol/L: 15.0064 
 
 Surface and Volume Properties
  Accessible surface: 611.272  Positive charged surface: 380.154  Negative charged surface: 231.118  Volume: 354
  Hydrophobic surface: 475.924  Hydrophilic surface: 135.348
 
 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.