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ANALYTICONDISCOVERY-ZINC03839833

 MMsINC code: MMs00026808
Type: Neutral
Formula: C17H23N3O3S
SMILES:   s1cccc1C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)CC(C)C
InChI:   InChI=1/C17H23N3O3S/c1-10(2)8-12-17(23)20-6-5-11(9-13(20)15(21)19-12)18-16(22)14-4-3-7-24-14/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,18,22)(H,19,21)/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=92.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.455 g/mol  logS: -3.83747  SlogP: 1.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514513  Sterimol/B1: 3.73473  Sterimol/B2: 3.99491  Sterimol/B3: 4.24322
  Sterimol/B4: 4.58088  Sterimol/L: 18.6237 
 
 Surface and Volume Properties
  Accessible surface: 590.72  Positive charged surface: 345.773  Negative charged surface: 244.947  Volume: 323.375
  Hydrophobic surface: 414.959  Hydrophilic surface: 175.761
 
 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.