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CHEMDIV-ZINC04900456

 MMsINC code: MMs00961967
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C21H24N2O2S/c1-12-5-4-6-17(13(12)2)22-20(24)19-11-15-9-14-10-16(25-3)7-8-18(14)23-21(15)26-19/h7-13,17H,4-6H2,1-3H3,(H,22,24)/t12-,13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -6.77591  SlogP: 5.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217981  Sterimol/B1: 2.42651  Sterimol/B2: 2.73512  Sterimol/B3: 4.40331
  Sterimol/B4: 5.39519  Sterimol/L: 21.3863 
 
 Surface and Volume Properties
  Accessible surface: 633.963  Positive charged surface: 396.488  Negative charged surface: 226.702  Volume: 355.375
  Hydrophobic surface: 519.898  Hydrophilic surface: 114.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.