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NCID-ZINC01608583

 MMsINC code: MMs02260005
Type: Neutral
Formula: C10H19N4S+
SMILES:   S(CC[NH+](CC)CC)c1nc(ncc1)N
InChI:   InChI=1/C10H18N4S/c1-3-14(4-2)7-8-15-9-5-6-12-10(11)13-9/h5-6H,3-4,7-8H2,1-2H3,(H2,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-12.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.356 g/mol  logS: -2.47094  SlogP: 0.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957685  Sterimol/B1: 2.29766  Sterimol/B2: 2.95065  Sterimol/B3: 4.27024
  Sterimol/B4: 6.25794  Sterimol/L: 13.6695 
 
 Surface and Volume Properties
  Accessible surface: 482.698  Positive charged surface: 359.921  Negative charged surface: 122.777  Volume: 233.5
  Hydrophobic surface: 284.146  Hydrophilic surface: 198.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02260006
NCID-ZINC01608583