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PUBCHEM-ZINC06565537

 MMsINC code: MMs03800440
Type: Ionized
Formula: C13H24N5OS+
SMILES:   S=C(NCOC)N1CCC[NH+](CC1)Cc1nccn1C
InChI:   InChI=1/C13H23N5OS/c1-16-7-4-14-12(16)10-17-5-3-6-18(9-8-17)13(20)15-11-19-2/h4,7H,3,5-6,8-11H2,1-2H3,(H,15,20)/p+1

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Potential Energy
Epot(MMFF94)=21.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.435 g/mol  logS: -1.12212  SlogP: -0.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161903  Sterimol/B1: 2.26942  Sterimol/B2: 2.75733  Sterimol/B3: 6.21003
  Sterimol/B4: 6.29047  Sterimol/L: 15.0384 
 
 Surface and Volume Properties
  Accessible surface: 545.927  Positive charged surface: 440.66  Negative charged surface: 105.267  Volume: 299.25
  Hydrophobic surface: 407.672  Hydrophilic surface: 138.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03800439
PUBCHEM-ZINC06565537