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ANALYTICONDISCOVERY-ZINC03839794

 MMsINC code: MMs00026781
Type: Neutral
Formula: C14H17N3O3S
SMILES:   s1cccc1C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)C
InChI:   InChI=1/C14H17N3O3S/c1-8-14(20)17-5-4-9(7-10(17)12(18)15-8)16-13(19)11-3-2-6-21-11/h2-3,6,8-10H,4-5,7H2,1H3,(H,15,18)(H,16,19)/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=84.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -2.60526  SlogP: 0.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640272  Sterimol/B1: 2.42729  Sterimol/B2: 3.02463  Sterimol/B3: 4.50907
  Sterimol/B4: 4.79886  Sterimol/L: 16.1195 
 
 Surface and Volume Properties
  Accessible surface: 519.289  Positive charged surface: 294.922  Negative charged surface: 224.366  Volume: 272.875
  Hydrophobic surface: 353.791  Hydrophilic surface: 165.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.