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PUBCHEM-ZINC02002751

 MMsINC code: MMs02844552
Type: Ionized
Formula: C22H27N2O2S+
SMILES:   S1c2c(cc(cc2)COC(=O)C)C([NH+]2CCN(CC2)C)Cc2c1cccc2
InChI:   InChI=1/C22H26N2O2S/c1-16(25)26-15-17-7-8-22-19(13-17)20(24-11-9-23(2)10-12-24)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=97.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -4.69689  SlogP: 2.69027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290631  Sterimol/B1: 2.03305  Sterimol/B2: 2.55998  Sterimol/B3: 7.21276
  Sterimol/B4: 11.2351  Sterimol/L: 14.5713 
 
 Surface and Volume Properties
  Accessible surface: 663.744  Positive charged surface: 455.788  Negative charged surface: 207.956  Volume: 382.625
  Hydrophobic surface: 570.881  Hydrophilic surface: 92.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs02844551
PUBCHEM-ZINC02002751