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NCID-ZINC01610255

 MMsINC code: MMs02261105
Type: Ionized
Formula: C11H15N4OS2+
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NCCC[NH3+]
InChI:   InChI=1/C11H14N4OS2/c1-7-14-9(6-17-7)11-15-8(5-18-11)10(16)13-4-2-3-12/h5-6H,2-4,12H2,1H3,(H,13,16)/p+1

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Potential Energy
Epot(MMFF94)=17.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.4 g/mol  logS: -1.93868  SlogP: 0.93682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166011  Sterimol/B1: 1.969  Sterimol/B2: 2.37417  Sterimol/B3: 2.38393
  Sterimol/B4: 9.34652  Sterimol/L: 15.3532 
 
 Surface and Volume Properties
  Accessible surface: 535.013  Positive charged surface: 335.078  Negative charged surface: 199.936  Volume: 255.625
  Hydrophobic surface: 368.411  Hydrophilic surface: 166.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02261104
NCID-ZINC01610255