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PUBCHEM-ZINC06758220

 MMsINC code: MMs03853644
Type: Neutral
Formula: C19H27N3O4S
SMILES:   s1c2c(nc1COC(C(O)CN1CCN(CC1)C(OCC)=O)C)cccc2
InChI:   InChI=1/C19H27N3O4S/c1-3-25-19(24)22-10-8-21(9-11-22)12-16(23)14(2)26-13-18-20-15-6-4-5-7-17(15)27-18/h4-7,14,16,23H,3,8-13H2,1-2H3/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=82.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -2.66002  SlogP: 2.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988563  Sterimol/B1: 2.21899  Sterimol/B2: 3.46552  Sterimol/B3: 6.04115
  Sterimol/B4: 9.32372  Sterimol/L: 17.1201 
 
 Surface and Volume Properties
  Accessible surface: 706.311  Positive charged surface: 494.658  Negative charged surface: 211.652  Volume: 376.5
  Hydrophobic surface: 562.565  Hydrophilic surface: 143.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03853645
PUBCHEM-ZINC06758220