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PUBCHEM-ZINC05976973

 MMsINC code: MMs03472379
Type: Neutral
Formula: C18H18Cl2N2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)c2cc(OCC(C)C)ccc2)cc(Cl)c1O
InChI:   InChI=1/C18H18Cl2N2O3S/c1-10(2)9-25-13-5-3-4-11(6-13)17(24)22-18(26)21-12-7-14(19)16(23)15(20)8-12/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.325 g/mol  logS: -6.70612  SlogP: 4.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196656  Sterimol/B1: 2.85174  Sterimol/B2: 3.2427  Sterimol/B3: 4.76276
  Sterimol/B4: 6.6237  Sterimol/L: 21.273 
 
 Surface and Volume Properties
  Accessible surface: 667.404  Positive charged surface: 334.085  Negative charged surface: 333.319  Volume: 352.875
  Hydrophobic surface: 476.255  Hydrophilic surface: 191.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.