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PUBCHEM-ZINC05734552

 MMsINC code: MMs03364858
Type: Neutral
Formula: C10H11N3O5S
SMILES:   S(CC1OC(=O)N(\N=C/c2oc([N+](=O)[O-])cc2)C1)C
InChI:   InChI=1/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -3.73486  SlogP: 1.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940775  Sterimol/B1: 2.84045  Sterimol/B2: 4.19795  Sterimol/B3: 4.60066
  Sterimol/B4: 5.90423  Sterimol/L: 12.6258 
 
 Surface and Volume Properties
  Accessible surface: 447.22  Positive charged surface: 244.154  Negative charged surface: 203.065  Volume: 233
  Hydrophobic surface: 254.076  Hydrophilic surface: 193.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.