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CHEMBRIDGE-ZINC00620351

 MMsINC code: MMs00636091
Type: Neutral
Formula: C10H12N4OS3
SMILES:   s1c(nnc1SC(CC)C(=O)Nc1sccn1)C
InChI:   InChI=1/C10H12N4OS3/c1-3-7(18-10-14-13-6(2)17-10)8(15)12-9-11-4-5-16-9/h4-5,7H,3H2,1-2H3,(H,11,12,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=41.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.431 g/mol  logS: -4.33356  SlogP: 2.81242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825062  Sterimol/B1: 2.28496  Sterimol/B2: 2.57057  Sterimol/B3: 3.68545
  Sterimol/B4: 10.1504  Sterimol/L: 13.1887 
 
 Surface and Volume Properties
  Accessible surface: 510.415  Positive charged surface: 272.027  Negative charged surface: 238.388  Volume: 252.375
  Hydrophobic surface: 372.244  Hydrophilic surface: 138.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.