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OTAVA-ZINC01971214

 MMsINC code: MMs02574511
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(C(=O)Nc1ccccc1OC)C
InChI:   InChI=1/C20H21N3O2S2/c1-12(18(24)23-14-8-4-5-9-15(14)25-2)26-19-17-13-7-3-6-10-16(13)27-20(17)22-11-21-19/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -7.34816  SlogP: 4.69794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074432  Sterimol/B1: 2.31269  Sterimol/B2: 4.37298  Sterimol/B3: 6.32774
  Sterimol/B4: 6.80903  Sterimol/L: 17.4299 
 
 Surface and Volume Properties
  Accessible surface: 653.901  Positive charged surface: 441.835  Negative charged surface: 206.486  Volume: 364.5
  Hydrophobic surface: 521.352  Hydrophilic surface: 132.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.