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CHEMDIV-ZINC02497916

 MMsINC code: MMs00881853
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1cccc1-c1onc(c1)C(=O)Nc1sc2CC(CCc2c1C(=O)N)C
InChI:   InChI=1/C18H17N3O3S2/c1-9-4-5-10-14(7-9)26-18(15(10)16(19)22)20-17(23)11-8-12(24-21-11)13-3-2-6-25-13/h2-3,6,8-9H,4-5,7H2,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -5.99303  SlogP: 3.94054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139969  Sterimol/B1: 2.45145  Sterimol/B2: 2.81187  Sterimol/B3: 3.32456
  Sterimol/B4: 7.40489  Sterimol/L: 20.3512 
 
 Surface and Volume Properties
  Accessible surface: 624.35  Positive charged surface: 347.508  Negative charged surface: 276.842  Volume: 337.625
  Hydrophobic surface: 442.387  Hydrophilic surface: 181.963
 
 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.