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NCID-ZINC05048106

 MMsINC code: MMs02432494
Type: Neutral
Formula: C8H18N3S+
SMILES:   S(CC[NH+]1CCCCC1)C(N)=N
InChI:   InChI=1/C8H17N3S/c9-8(10)12-7-6-11-4-2-1-3-5-11/h1-7H2,(H3,9,10)/p+1

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Potential Energy
Epot(MMFF94)=-13.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.319 g/mol  logS: -1.74535  SlogP: -0.31813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869885  Sterimol/B1: 1.70051  Sterimol/B2: 2.41344  Sterimol/B3: 4.84923
  Sterimol/B4: 5.41251  Sterimol/L: 12.8643 
 
 Surface and Volume Properties
  Accessible surface: 415.334  Positive charged surface: 319.873  Negative charged surface: 95.4603  Volume: 193.875
  Hydrophobic surface: 236.21  Hydrophilic surface: 179.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02432495
NCID-ZINC05048106