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CHEMDIV-ZINC05183549

 MMsINC code: MMs00994546
Type: Neutral
Formula: C11H13N3OS2
SMILES:   s1c(C)c(nc1NC(=O)Cc1nc(sc1)C)C
InChI:   InChI=1/C11H13N3OS2/c1-6-7(2)17-11(12-6)14-10(15)4-9-5-16-8(3)13-9/h5H,4H2,1-3H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=42.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.377 g/mol  logS: -2.52933  SlogP: 2.70603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393256  Sterimol/B1: 2.46907  Sterimol/B2: 2.80424  Sterimol/B3: 3.7089
  Sterimol/B4: 6.22169  Sterimol/L: 14.8401 
 
 Surface and Volume Properties
  Accessible surface: 500.789  Positive charged surface: 283.336  Negative charged surface: 217.453  Volume: 240.5
  Hydrophobic surface: 431.764  Hydrophilic surface: 69.025
 
 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.