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NANOSIN-ZINC02026659

 MMsINC code: MMs02201702
Type: Neutral
Formula: C7H14N5S+
SMILES:   S(CCC[NH3+])c1nc(N)cc(n1)N
InChI:   InChI=1/C7H13N5S/c8-2-1-3-13-7-11-5(9)4-6(10)12-7/h4H,1-3,8H2,(H4,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-28.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.29 g/mol  logS: -1.8439  SlogP: -0.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176855  Sterimol/B1: 2.37859  Sterimol/B2: 2.37905  Sterimol/B3: 3.99287
  Sterimol/B4: 4.43886  Sterimol/L: 14.097 
 
 Surface and Volume Properties
  Accessible surface: 432.647  Positive charged surface: 336.182  Negative charged surface: 96.4651  Volume: 188.75
  Hydrophobic surface: 128.552  Hydrophilic surface: 304.095
 
 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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Ions/Tautomers related molecules


MMs02201703
NANOSIN-ZINC02026659