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CHEMDIV-ZINC04149223

 MMsINC code: MMs00929623
Type: Neutral
Formula: C21H32N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCCCC1C)c1ccccc1
InChI:   InChI=1/C21H32N2O3S/c1-16-7-5-6-10-20(16)23-21(24)18-13-11-17(12-14-18)15-22-27(25,26)19-8-3-2-4-9-19/h2-4,8-9,16-18,20,22H,5-7,10-15H2,1H3,(H,23,24)/t16-,17-,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.564 g/mol  logS: -3.85707  SlogP: 3.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513114  Sterimol/B1: 2.55326  Sterimol/B2: 2.58649  Sterimol/B3: 5.25512
  Sterimol/B4: 6.46191  Sterimol/L: 19.8053 
 
 Surface and Volume Properties
  Accessible surface: 665.797  Positive charged surface: 442.13  Negative charged surface: 223.668  Volume: 385.75
  Hydrophobic surface: 547.512  Hydrophilic surface: 118.285
 
 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.