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CHEMDIV-ZINC04176544

 MMsINC code: MMs00930837
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1sc2CC(CCc2c1C(=O)N)C
InChI:   InChI=1/C20H18ClN3O3S/c1-10-5-6-13-16(7-10)28-20(17(13)18(22)25)23-19(26)14-9-15(27-24-14)11-3-2-4-12(21)8-11/h2-4,8-10H,5-7H2,1H3,(H2,22,25)(H,23,26)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -7.10477  SlogP: 4.53244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115519  Sterimol/B1: 3.00212  Sterimol/B2: 3.13875  Sterimol/B3: 3.43993
  Sterimol/B4: 7.64645  Sterimol/L: 20.8457 
 
 Surface and Volume Properties
  Accessible surface: 670.253  Positive charged surface: 356.273  Negative charged surface: 313.98  Volume: 361.625
  Hydrophobic surface: 481.288  Hydrophilic surface: 188.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.