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CHEMDIV-ZINC04709160

 MMsINC code: MMs00943076
Type: Neutral
Formula: C18H25N3O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NC(CC)C
InChI:   InChI=1/C18H25N3O2S/c1-3-12(2)19-16(22)13-7-8-15-14(11-13)20-17(23)18(24-15)21-9-5-4-6-10-21/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,23)/t12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -4.2923  SlogP: 3.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082154  Sterimol/B1: 2.38302  Sterimol/B2: 3.59675  Sterimol/B3: 4.8857
  Sterimol/B4: 7.45102  Sterimol/L: 16.1604 
 
 Surface and Volume Properties
  Accessible surface: 603.024  Positive charged surface: 404.128  Negative charged surface: 198.896  Volume: 337.25
  Hydrophobic surface: 441.963  Hydrophilic surface: 161.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.