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PUBCHEM-ZINC04676223

 MMsINC code: MMs03152865
Type: Neutral
Formula: C14H18N4O5S
SMILES:   S(C(C)C)c1cc(N(CCOC(=O)C)C)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C14H18N4O5S/c1-8(2)24-11-7-10(17(4)5-6-22-9(3)19)14(18(20)21)13-12(11)15-23-16-13/h7-8H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=167.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.387 g/mol  logS: -4.64852  SlogP: 2.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890784  Sterimol/B1: 2.3348  Sterimol/B2: 2.70802  Sterimol/B3: 5.34623
  Sterimol/B4: 8.19127  Sterimol/L: 15.4886 
 
 Surface and Volume Properties
  Accessible surface: 563.481  Positive charged surface: 323.65  Negative charged surface: 239.831  Volume: 303.75
  Hydrophobic surface: 293.765  Hydrophilic surface: 269.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.