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OTAVA-ZINC01287001

 MMsINC code: MMs02560096
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1)c1ccccc1
InChI:   InChI=1/C14H15N3O3S/c1-16-11(8-13(19)17(2)14(16)20)15-12(18)9-21-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=43.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -3.54414  SlogP: 1.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360334  Sterimol/B1: 2.10384  Sterimol/B2: 2.12227  Sterimol/B3: 4.2351
  Sterimol/B4: 5.7453  Sterimol/L: 17.5379 
 
 Surface and Volume Properties
  Accessible surface: 531.217  Positive charged surface: 330.633  Negative charged surface: 200.584  Volume: 272.125
  Hydrophobic surface: 381.974  Hydrophilic surface: 149.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.