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CHEMDIV-ZINC06748632

 MMsINC code: MMs01010987
Type: Neutral
Formula: C24H25N3OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C24H25N3OS/c1-15-4-6-18(7-5-15)20-14-27-21-9-8-19(11-22(21)29-24(27)25-20)23(28)26-12-16(2)10-17(3)13-26/h4-9,11,14,16-17H,10,12-13H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -6.97969  SlogP: 5.43042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376155  Sterimol/B1: 3.60638  Sterimol/B2: 3.67586  Sterimol/B3: 3.83822
  Sterimol/B4: 6.4242  Sterimol/L: 20.6784 
 
 Surface and Volume Properties
  Accessible surface: 682.797  Positive charged surface: 401.991  Negative charged surface: 280.806  Volume: 393.625
  Hydrophobic surface: 570.635  Hydrophilic surface: 112.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.