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PUBCHEM-ZINC05426421

 MMsINC code: MMs03267070
Type: Neutral
Formula: C10H15N3O4S
SMILES:   S1CC2N(N=O)C(=O)NC2C1CCCCC(O)=O
InChI:   InChI=1/C10H15N3O4S/c14-8(15)4-2-1-3-7-9-6(5-18-7)13(12-17)10(16)11-9/h6-7,9H,1-5H2,(H,11,16)(H,14,15)/t6-,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.313 g/mol  logS: -1.81031  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682579  Sterimol/B1: 2.48198  Sterimol/B2: 2.6165  Sterimol/B3: 4.34268
  Sterimol/B4: 6.18321  Sterimol/L: 15.5233 
 
 Surface and Volume Properties
  Accessible surface: 467.529  Positive charged surface: 280.671  Negative charged surface: 186.858  Volume: 229.875
  Hydrophobic surface: 270.498  Hydrophilic surface: 197.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03267071
PUBCHEM-ZINC05426421