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NCID-ZINC01709098

 MMsINC code: MMs02336753
Type: Neutral
Formula: C10H22N3S+
SMILES:   S=C(NC1CCC([NH+](C)C)CC1)NC
InChI:   InChI=1/C10H21N3S/c1-11-10(14)12-8-4-6-9(7-5-8)13(2)3/h8-9H,4-7H2,1-3H3,(H2,11,12,14)/p+1/t8-,9+

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Potential Energy
Epot(MMFF94)=6.42458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.373 g/mol  logS: -1.65039  SlogP: -0.464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143753  Sterimol/B1: 2.8134  Sterimol/B2: 3.49513  Sterimol/B3: 3.85945
  Sterimol/B4: 5.46614  Sterimol/L: 13.6742 
 
 Surface and Volume Properties
  Accessible surface: 454.263  Positive charged surface: 378.752  Negative charged surface: 75.5113  Volume: 232.25
  Hydrophobic surface: 314.728  Hydrophilic surface: 139.535
 
 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


MMs02336754
NCID-ZINC01709098