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OTAVA-ZINC00952694

 MMsINC code: MMs02557872
Type: Neutral
Formula: C10H13N3O2S2
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)Nc1sccn1
InChI:   InChI=1/C10H13N3O2S2/c1-10(2)13(6-14)7(5-17-10)8(15)12-9-11-3-4-16-9/h3-4,6-7H,5H2,1-2H3,(H,11,12,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=60.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.365 g/mol  logS: -2.8723  SlogP: 1.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985855  Sterimol/B1: 2.24077  Sterimol/B2: 3.75097  Sterimol/B3: 4.21017
  Sterimol/B4: 4.66894  Sterimol/L: 14.1519 
 
 Surface and Volume Properties
  Accessible surface: 452.587  Positive charged surface: 278.178  Negative charged surface: 174.408  Volume: 234.25
  Hydrophobic surface: 282.685  Hydrophilic surface: 169.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.