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OTAVA-ZINC00985991

 MMsINC code: MMs02558724
Type: Neutral
Formula: C16H13N3O4S2
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)Nc2sccn2)C1=O
InChI:   InChI=1/C16H13N3O4S2/c1-23-11-4-2-10(3-5-11)8-12-14(21)19(16(22)25-12)9-13(20)18-15-17-6-7-24-15/h2-8H,9H2,1H3,(H,17,18,20)/b12-8-

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Potential Energy
Epot(MMFF94)=76.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.429 g/mol  logS: -4.50285  SlogP: 2.8267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517956  Sterimol/B1: 2.53457  Sterimol/B2: 3.90904  Sterimol/B3: 4.83819
  Sterimol/B4: 5.26531  Sterimol/L: 20.2384 
 
 Surface and Volume Properties
  Accessible surface: 597.813  Positive charged surface: 340.162  Negative charged surface: 257.651  Volume: 315.75
  Hydrophobic surface: 405.208  Hydrophilic surface: 192.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.