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IBS-ZINC01160123

 MMsINC code: MMs01761876
Type: Neutral
Formula: C20H19ClN2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)\C=C\c2ccc(cc2)C(C)C)ccc1C(O)=O
InChI:   InChI=1/C20H19ClN2O3S/c1-12(2)14-6-3-13(4-7-14)5-10-18(24)23-20(27)22-15-8-9-16(19(25)26)17(21)11-15/h3-12H,1-2H3,(H,25,26)(H2,22,23,24,27)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -7.53223  SlogP: 4.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172449  Sterimol/B1: 2.15366  Sterimol/B2: 3.53499  Sterimol/B3: 4.82307
  Sterimol/B4: 4.89564  Sterimol/L: 22.6085 
 
 Surface and Volume Properties
  Accessible surface: 675.417  Positive charged surface: 358.448  Negative charged surface: 316.97  Volume: 363.375
  Hydrophobic surface: 430.763  Hydrophilic surface: 244.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01761877
IBS-ZINC01160123