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PUBCHEM-ZINC04761988

 MMsINC code: MMs03167558
Type: Neutral
Formula: C17H24N4O5S
SMILES:   S(CCC(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(=O)N)C
InChI:   InChI=1/C17H24N4O5S/c1-27-8-7-13(16(18)24)21-15(23)10-19-14(22)9-20-17(25)26-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,18,24)(H,19,22)(H,20,25)(H,21,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.468 g/mol  logS: -3.42518  SlogP: 0.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239631  Sterimol/B1: 2.2061  Sterimol/B2: 3.48462  Sterimol/B3: 3.74167
  Sterimol/B4: 9.26737  Sterimol/L: 22.2473 
 
 Surface and Volume Properties
  Accessible surface: 727.594  Positive charged surface: 457.999  Negative charged surface: 269.594  Volume: 362.625
  Hydrophobic surface: 427.829  Hydrophilic surface: 299.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.