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CHEMDIV-ZINC06722135

 MMsINC code: MMs01001653
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C21H19N3O2S/c1-24-19(17-9-5-11-27-17)18(15-7-2-3-8-16(15)21(24)26)20(25)23-13-14-6-4-10-22-12-14/h2-12,18-19H,13H2,1H3,(H,23,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -3.74035  SlogP: 3.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196394  Sterimol/B1: 2.25066  Sterimol/B2: 2.46179  Sterimol/B3: 7.06065
  Sterimol/B4: 7.99312  Sterimol/L: 16.1789 
 
 Surface and Volume Properties
  Accessible surface: 617.454  Positive charged surface: 397.598  Negative charged surface: 219.856  Volume: 355.125
  Hydrophobic surface: 544.032  Hydrophilic surface: 73.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.