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CHEMBLOCK-ZINC00088127

 MMsINC code: MMs00495712
Type: Neutral
Formula: C10H15IN3S+
SMILES:   ICC1[n+]2c(SC1)c(CC)c(nc2N)C
InChI:   InChI=1/C10H14IN3S/c1-3-8-6(2)13-10(12)14-7(4-11)5-15-9(8)14/h7,12H,3-5H2,1-2H3/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=28.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.221 g/mol  logS: -4.75883  SlogP: 1.99939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997119  Sterimol/B1: 2.33187  Sterimol/B2: 2.82998  Sterimol/B3: 3.91902
  Sterimol/B4: 6.2728  Sterimol/L: 12.7101 
 
 Surface and Volume Properties
  Accessible surface: 441.987  Positive charged surface: 247.129  Negative charged surface: 194.858  Volume: 237
  Hydrophobic surface: 313.795  Hydrophilic surface: 128.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.