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PUBCHEM-ZINC06891162

 MMsINC code: MMs03891957
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   s1cc(nc1C(N)CCC)C(=O)NC(C(OC)=O)CSCc1ccccc1
InChI:   InChI=1/C19H25N3O3S2/c1-3-7-14(20)18-22-15(12-27-18)17(23)21-16(19(24)25-2)11-26-10-13-8-5-4-6-9-13/h4-6,8-9,12,14,16H,3,7,10-11,20H2,1-2H3,(H,21,23)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.26245  SlogP: 3.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117419  Sterimol/B1: 2.17494  Sterimol/B2: 5.92947  Sterimol/B3: 7.18348
  Sterimol/B4: 9.1531  Sterimol/L: 17.4734 
 
 Surface and Volume Properties
  Accessible surface: 734.18  Positive charged surface: 477.721  Negative charged surface: 256.46  Volume: 385.25
  Hydrophobic surface: 560.763  Hydrophilic surface: 173.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.