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APOLLO-ZINC02243846

 MMsINC code: MMs00051402
Type: Neutral
Formula: C9H11ClN2O3S
SMILES:   ClCCOC(=O)Nc1scc(C)c1C(=O)N
InChI:   InChI=1/C9H11ClN2O3S/c1-5-4-16-8(6(5)7(11)13)12-9(14)15-3-2-10/h4H,2-3H2,1H3,(H2,11,13)(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.717 g/mol  logS: -2.80667  SlogP: 1.94272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03802  Sterimol/B1: 3.05746  Sterimol/B2: 3.49423  Sterimol/B3: 3.96151
  Sterimol/B4: 5.09762  Sterimol/L: 14.2107 
 
 Surface and Volume Properties
  Accessible surface: 467.103  Positive charged surface: 252.654  Negative charged surface: 214.449  Volume: 216.5
  Hydrophobic surface: 251.033  Hydrophilic surface: 216.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.