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MAYBRIDGE-ZINC00160106

 MMsINC code: MMs02143956
Type: Neutral
Formula: C10H13N5S2
SMILES:   S=C1NC(=S)Nc2nc(ncc12)N(CC)CC
InChI:   InChI=1/C10H13N5S2/c1-3-15(4-2)9-11-5-6-7(12-9)13-10(17)14-8(6)16/h5H,3-4H2,1-2H3,(H2,11,12,13,14,16,17)

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Potential Energy
Epot(MMFF94)=-16.0506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.381 g/mol  logS: -4.80551  SlogP: 1.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707351  Sterimol/B1: 2.23929  Sterimol/B2: 3.26971  Sterimol/B3: 3.98676
  Sterimol/B4: 6.51707  Sterimol/L: 12.8697 
 
 Surface and Volume Properties
  Accessible surface: 466.384  Positive charged surface: 276.938  Negative charged surface: 189.446  Volume: 238.75
  Hydrophobic surface: 190.446  Hydrophilic surface: 275.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.