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ACDBLOCKS-ZINC02649891

 MMsINC code: MMs00001203
Type: Neutral
Formula: C11H13N2S+
SMILES:   s1c2c(nc1C1[NH2+]CCC1)cccc2
InChI:   InChI=1/C11H12N2S/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -2.1703  SlogP: 1.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796601  Sterimol/B1: 3.32738  Sterimol/B2: 3.34331  Sterimol/B3: 3.48935
  Sterimol/B4: 4.60937  Sterimol/L: 12.835 
 
 Surface and Volume Properties
  Accessible surface: 405.394  Positive charged surface: 272.98  Negative charged surface: 132.414  Volume: 200.25
  Hydrophobic surface: 337.659  Hydrophilic surface: 67.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00001204
ACDBLOCKS-ZINC02649891