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PUBCHEM-ZINC00690295

 MMsINC code: MMs02728424
Type: Neutral
Formula: C24H30N4O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)CC(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C24H30N4O4S/c1-15-6-4-5-7-20(15)23(31)28(19-8-9-19)13-21(29)26-24-25-18(14-33-24)10-22(30)27-11-16(2)32-17(3)12-27/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,25,26,29)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=163.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.594 g/mol  logS: -5.11955  SlogP: 2.87309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856655  Sterimol/B1: 3.49128  Sterimol/B2: 4.12338  Sterimol/B3: 6.64304
  Sterimol/B4: 7.59461  Sterimol/L: 18.7912 
 
 Surface and Volume Properties
  Accessible surface: 777.502  Positive charged surface: 509.05  Negative charged surface: 268.452  Volume: 444.25
  Hydrophobic surface: 589.925  Hydrophilic surface: 187.577
 
 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: no related molecules available.