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CHEMDIV-ZINC00191581

 MMsINC code: MMs00837460
Type: Neutral
Formula: C12H22N3S+
SMILES:   S(CC[NH+](CC)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H21N3S/c1-5-15(6-2)7-8-16-12-13-10(3)9-11(4)14-12/h9H,5-8H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=18.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.395 g/mol  logS: -3.06558  SlogP: 1.11024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692815  Sterimol/B1: 2.03444  Sterimol/B2: 3.86732  Sterimol/B3: 4.89175
  Sterimol/B4: 5.52116  Sterimol/L: 15.6614 
 
 Surface and Volume Properties
  Accessible surface: 515.059  Positive charged surface: 367.127  Negative charged surface: 147.933  Volume: 258.25
  Hydrophobic surface: 388.614  Hydrophilic surface: 126.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00837461
CHEMDIV-ZINC00191581