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NCID-ZINC01692106

 MMsINC code: MMs02323911
Type: Neutral
Formula: C12H20N5S+
SMILES:   S(C)c1nnc(N(C(C)C)C(C)C)c2[nH+]c[nH]c12
InChI:   InChI=1/C12H19N5S/c1-7(2)17(8(3)4)11-9-10(14-6-13-9)12(18-5)16-15-11/h6-8H,1-5H3,(H,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.393 g/mol  logS: -3.39504  SlogP: 2.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152703  Sterimol/B1: 2.31711  Sterimol/B2: 3.56217  Sterimol/B3: 4.48219
  Sterimol/B4: 8.53182  Sterimol/L: 13.0218 
 
 Surface and Volume Properties
  Accessible surface: 491.515  Positive charged surface: 348.465  Negative charged surface: 143.05  Volume: 268
  Hydrophobic surface: 287.039  Hydrophilic surface: 204.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02323912
NCID-ZINC01692106