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CHEMDIV-ZINC04576115

 MMsINC code: MMs00938356
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCC(C)C1C)Cc1ccc(cc1)C
InChI:   InChI=1/C25H30N2O2S/c1-16-7-9-19(10-8-16)14-27-22-13-20(11-12-23(22)30-15-24(27)28)25(29)26-21-6-4-5-17(2)18(21)3/h7-13,17-18,21H,4-6,14-15H2,1-3H3,(H,26,29)/t17-,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -7.2273  SlogP: 5.45482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863563  Sterimol/B1: 2.18847  Sterimol/B2: 4.1865  Sterimol/B3: 4.59704
  Sterimol/B4: 10.2792  Sterimol/L: 17.6087 
 
 Surface and Volume Properties
  Accessible surface: 701.527  Positive charged surface: 441.697  Negative charged surface: 259.83  Volume: 419.625
  Hydrophobic surface: 558.233  Hydrophilic surface: 143.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.