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CHEMDIV-ZINC04971634

 MMsINC code: MMs00976367
Type: Neutral
Formula: C20H28N2O4S
SMILES:   S(=O)(=O)(CCC(=O)N1CC(CC(C1)C)C)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C20H28N2O4S/c1-14-10-15(2)13-21(12-14)20(24)7-9-27(25,26)18-4-5-19-17(11-18)6-8-22(19)16(3)23/h4-5,11,14-15H,6-10,12-13H2,1-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -2.91909  SlogP: 2.26387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602672  Sterimol/B1: 2.6225  Sterimol/B2: 3.18603  Sterimol/B3: 5.68242
  Sterimol/B4: 6.0437  Sterimol/L: 19.8425 
 
 Surface and Volume Properties
  Accessible surface: 659.92  Positive charged surface: 433.401  Negative charged surface: 226.519  Volume: 371
  Hydrophobic surface: 500.909  Hydrophilic surface: 159.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.