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PUBCHEM-ZINC06709013

 MMsINC code: MMs03844940
Type: Ionized
Formula: C10H20N5S+
SMILES:   S(CC[NH+](CC)CC)c1nc(N)cc(n1)N
InChI:   InChI=1/C10H19N5S/c1-3-15(4-2)5-6-16-10-13-8(11)7-9(12)14-10/h7H,3-6H2,1-2H3,(H4,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-12.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.371 g/mol  logS: -2.50308  SlogP: -0.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887589  Sterimol/B1: 2.10657  Sterimol/B2: 2.90459  Sterimol/B3: 5.24092
  Sterimol/B4: 5.44253  Sterimol/L: 14.7429 
 
 Surface and Volume Properties
  Accessible surface: 508.157  Positive charged surface: 375.272  Negative charged surface: 132.884  Volume: 244.625
  Hydrophobic surface: 227.354  Hydrophilic surface: 280.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03844939
PUBCHEM-ZINC06709013