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CHEMBRIDGE-ZINC01127546

 MMsINC code: MMs00666176
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1ccc(cc1)C(C)C)C(O)=O
InChI:   InChI=1/C18H17ClN2O3S/c1-10(2)11-3-5-12(6-4-11)16(22)21-18(25)20-15-9-13(17(23)24)7-8-14(15)19/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -7.02641  SlogP: 4.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268591  Sterimol/B1: 2.5374  Sterimol/B2: 4.22056  Sterimol/B3: 4.5509
  Sterimol/B4: 5.3346  Sterimol/L: 18.936 
 
 Surface and Volume Properties
  Accessible surface: 618.963  Positive charged surface: 318.563  Negative charged surface: 300.4  Volume: 332.875
  Hydrophobic surface: 385.509  Hydrophilic surface: 233.454
 
 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


MMs00666177
CHEMBRIDGE-ZINC01127546