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PUBCHEM-ZINC05996547

 MMsINC code: MMs03480577
Type: Neutral
Formula: C8H10ClN5O3S
SMILES:   Clc1sc(cn1)CN\1COCN(C)/C/1=N\[N+](=O)[O-]
InChI:   InChI=1/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.719 g/mol  logS: -2.18871  SlogP: 1.2896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168602  Sterimol/B1: 3.66422  Sterimol/B2: 3.95617  Sterimol/B3: 4.14267
  Sterimol/B4: 5.0446  Sterimol/L: 12.9141 
 
 Surface and Volume Properties
  Accessible surface: 439.232  Positive charged surface: 225.994  Negative charged surface: 213.238  Volume: 223.625
  Hydrophobic surface: 283.505  Hydrophilic surface: 155.727
 
 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.