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COMGENEX-ZINC04572211

 MMsINC code: MMs01147516
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1C)CC1OCCC1
InChI:   InChI=1/C18H21N3O3S/c1-13-5-2-3-7-15(13)17(23)21(11-14-6-4-9-24-14)12-16(22)20-18-19-8-10-25-18/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3,(H,19,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=97.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.06176  SlogP: 2.71142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164904  Sterimol/B1: 2.05404  Sterimol/B2: 3.23862  Sterimol/B3: 6.72579
  Sterimol/B4: 7.97699  Sterimol/L: 15.6918 
 
 Surface and Volume Properties
  Accessible surface: 603.887  Positive charged surface: 400.422  Negative charged surface: 203.465  Volume: 336.125
  Hydrophobic surface: 511.423  Hydrophilic surface: 92.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.