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NCID-ZINC01579129

 MMsINC code: MMs02236987
Type: Ionized
Formula: C11H22N3OS+
SMILES:   S(C(=O)C1CCCCC1)CCCNC(=[NH2+])N
InChI:   InChI=1/C11H21N3OS/c12-11(13)14-7-4-8-16-10(15)9-5-2-1-3-6-9/h9H,1-8H2,(H4,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-62.0792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.383 g/mol  logS: -3.32217  SlogP: -0.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343463  Sterimol/B1: 2.93911  Sterimol/B2: 3.35385  Sterimol/B3: 3.45817
  Sterimol/B4: 3.55611  Sterimol/L: 17.8316 
 
 Surface and Volume Properties
  Accessible surface: 515.622  Positive charged surface: 407.103  Negative charged surface: 108.52  Volume: 248.75
  Hydrophobic surface: 310.35  Hydrophilic surface: 205.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02236986
NCID-ZINC01579129