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OTAVA-ZINC01921208

 MMsINC code: MMs02567121
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(C(C)C)CC(=O)NC=1N(c2ccccc2)C(=O)NC(=O)C=1
InChI:   InChI=1/C15H17N3O3S/c1-10(2)22-9-14(20)16-12-8-13(19)17-15(21)18(12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,20)(H,17,19,21)

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Potential Energy
Epot(MMFF94)=69.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.30455  SlogP: 1.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952615  Sterimol/B1: 2.93369  Sterimol/B2: 4.08757  Sterimol/B3: 5.30339
  Sterimol/B4: 6.37773  Sterimol/L: 14.7935 
 
 Surface and Volume Properties
  Accessible surface: 551.637  Positive charged surface: 324.715  Negative charged surface: 226.922  Volume: 290.125
  Hydrophobic surface: 327.527  Hydrophilic surface: 224.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.