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PUBCHEM-ZINC05753722

 MMsINC code: MMs03371946
Type: Ionized
Formula: C10H16N4S2+2
SMILES:   s1cc(nc1-c1scc(n1)CC[NH3+])CC[NH3+]
InChI:   InChI=1/C10H14N4S2/c11-3-1-7-5-15-9(13-7)10-14-8(2-4-12)6-16-10/h5-6H,1-4,11-12H2/p+2

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Potential Energy
Epot(MMFF94)=24.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.398 g/mol  logS: -1.77892  SlogP: -0.16466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155223  Sterimol/B1: 2.40512  Sterimol/B2: 2.45389  Sterimol/B3: 2.46772
  Sterimol/B4: 7.1626  Sterimol/L: 15.8553 
 
 Surface and Volume Properties
  Accessible surface: 500.645  Positive charged surface: 372.742  Negative charged surface: 127.904  Volume: 237.875
  Hydrophobic surface: 318.118  Hydrophilic surface: 182.527
 
 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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Parent related molecule:


MMs03371945
PUBCHEM-ZINC05753722