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PUBCHEM-ZINC06411534

 MMsINC code: MMs03714737
Type: Neutral
Formula: C19H28N2O2S
SMILES:   S(CCC(N)C(O)C(O)NC(C)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C19H28N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-19,21-23H,3,11-12,20H2,1-2H3/t13-,17+,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.511 g/mol  logS: -4.01834  SlogP: 2.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328666  Sterimol/B1: 3.56989  Sterimol/B2: 4.02715  Sterimol/B3: 4.98629
  Sterimol/B4: 4.99617  Sterimol/L: 21.0991 
 
 Surface and Volume Properties
  Accessible surface: 644.612  Positive charged surface: 408.376  Negative charged surface: 227.305  Volume: 354.75
  Hydrophobic surface: 463.825  Hydrophilic surface: 180.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03714738
PUBCHEM-ZINC06411534