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NCID-ZINC01692110

 MMsINC code: MMs02323918
Type: Neutral
Formula: C11H17N4S2+
SMILES:   S(CCC)c1nnc(SCCC)c2[nH+]c[nH]c12
InChI:   InChI=1/C11H16N4S2/c1-3-5-16-10-8-9(13-7-12-8)11(15-14-10)17-6-4-2/h7H,3-6H2,1-2H3,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=29.4346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.417 g/mol  logS: -4.23815  SlogP: 2.7762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184172  Sterimol/B1: 1.97713  Sterimol/B2: 2.37371  Sterimol/B3: 2.37623
  Sterimol/B4: 9.38864  Sterimol/L: 15.8909 
 
 Surface and Volume Properties
  Accessible surface: 523.217  Positive charged surface: 382.229  Negative charged surface: 140.989  Volume: 259.25
  Hydrophobic surface: 283.411  Hydrophilic surface: 239.806
 
 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


MMs02323919
NCID-ZINC01692110