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OTAVA-ZINC05016677

 MMsINC code: MMs02587461
Type: Neutral
Formula: C11H11N3O4S2
SMILES:   S1C(CC(=O)Nc2sccc2C(OC)=O)C(=O)NC1=N
InChI:   InChI=1/C11H11N3O4S2/c1-18-10(17)5-2-3-19-9(5)13-7(15)4-6-8(16)14-11(12)20-6/h2-3,6H,4H2,1H3,(H,13,15)(H2,12,14,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=20.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.358 g/mol  logS: -3.77295  SlogP: 1.02967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474621  Sterimol/B1: 2.00231  Sterimol/B2: 3.53229  Sterimol/B3: 3.97702
  Sterimol/B4: 7.75122  Sterimol/L: 15.8041 
 
 Surface and Volume Properties
  Accessible surface: 510.647  Positive charged surface: 289.404  Negative charged surface: 221.243  Volume: 252.25
  Hydrophobic surface: 271.406  Hydrophilic surface: 239.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.