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PUBCHEM-ZINC05426421

 MMsINC code: MMs03267071
Type: Ionized
Formula: C10H14N3O4S-
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)/p-1/t6-,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.305 g/mol  logS: -2.07076  SlogP: -0.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498378  Sterimol/B1: 2.43956  Sterimol/B2: 2.85014  Sterimol/B3: 3.87901
  Sterimol/B4: 6.09979  Sterimol/L: 16.3712 
 
 Surface and Volume Properties
  Accessible surface: 472.391  Positive charged surface: 261.982  Negative charged surface: 210.41  Volume: 229.125
  Hydrophobic surface: 270.414  Hydrophilic surface: 201.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03267070
PUBCHEM-ZINC05426421