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ANALYTICONDISCOVERY-ZINC05415524

 MMsINC code: MMs00037294
Type: Neutral
Formula: C16H26N4O2S
SMILES:   s1ccnc1NC(=O)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C16H26N4O2S/c1-4-12-10-20(16(22)18-11(2)3)7-5-13(12)9-14(21)19-15-17-6-8-23-15/h6,8,11-13H,4-5,7,9-10H2,1-3H3,(H,18,22)(H,17,19,21)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.476 g/mol  logS: -2.84818  SlogP: 2.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766145  Sterimol/B1: 2.38459  Sterimol/B2: 2.942  Sterimol/B3: 4.89935
  Sterimol/B4: 8.18907  Sterimol/L: 17.6643 
 
 Surface and Volume Properties
  Accessible surface: 593.708  Positive charged surface: 422.715  Negative charged surface: 170.992  Volume: 327.5
  Hydrophobic surface: 438.263  Hydrophilic surface: 155.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.