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NCID-ZINC01727102

 MMsINC code: MMs02350730
Type: Neutral
Formula: C10H11N3O2S2
SMILES:   s1cc(nc1-c1nc(sc1)CCN)C(OC)=O
InChI:   InChI=1/C10H11N3O2S2/c1-15-10(14)7-5-17-9(13-7)6-4-16-8(12-6)2-3-11/h4-5H,2-3,11H2,1H3

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Potential Energy
Epot(MMFF94)=45.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.349 g/mol  logS: -1.87146  SlogP: 1.55437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024476  Sterimol/B1: 2.39222  Sterimol/B2: 3.09412  Sterimol/B3: 3.31228
  Sterimol/B4: 5.61525  Sterimol/L: 16.2944 
 
 Surface and Volume Properties
  Accessible surface: 501.235  Positive charged surface: 310.722  Negative charged surface: 190.513  Volume: 231.75
  Hydrophobic surface: 357.647  Hydrophilic surface: 143.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02350731
NCID-ZINC01727102