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NCID-ZINC01610255

 MMsINC code: MMs02261104
Type: Neutral
Formula: C11H14N4OS2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NCCCN
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)

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Potential Energy
Epot(MMFF94)=32.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.392 g/mol  logS: -1.96307  SlogP: 1.65362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146309  Sterimol/B1: 1.969  Sterimol/B2: 2.41218  Sterimol/B3: 2.50625
  Sterimol/B4: 9.04439  Sterimol/L: 15.6689 
 
 Surface and Volume Properties
  Accessible surface: 523.195  Positive charged surface: 308.625  Negative charged surface: 214.571  Volume: 253
  Hydrophobic surface: 374.721  Hydrophilic surface: 148.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02261105
NCID-ZINC01610255