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PUBCHEM-ZINC06545601

 MMsINC code: MMs03789048
Type: Neutral
Formula: C11H17N3O3S2
SMILES:   S(SCC(N)C(O)=O)Cc1c[nH+]c(C)c([O-])c1CN
InChI:   InChI=1/C11H17N3O3S2/c1-6-10(15)8(2-12)7(3-14-6)4-18-19-5-9(13)11(16)17/h3,9,15H,2,4-5,12-13H2,1H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.407 g/mol  logS: -1.7356  SlogP: 1.23772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806888  Sterimol/B1: 2.44447  Sterimol/B2: 3.58996  Sterimol/B3: 3.66514
  Sterimol/B4: 7.1813  Sterimol/L: 14.969 
 
 Surface and Volume Properties
  Accessible surface: 512.647  Positive charged surface: 337.71  Negative charged surface: 174.938  Volume: 267.875
  Hydrophobic surface: 182.252  Hydrophilic surface: 330.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03789049
PUBCHEM-ZINC06545601