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PUBCHEM-ZINC04522021

 MMsINC code: MMs03128015
Type: Neutral
Formula: C25H30N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C(C)(C)C)C(C)
C)cc1
InChI:   InChI=1/C25H30N4O4S2/c1-16(2)21(28-22(30)17-6-8-18(9-7-17)25(3,4)5)23(31)27-19-10-12-20(13-11-19)35(32,33)29-24-26-14-15-34-24/h6-16,21H,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=120.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.671 g/mol  logS: -7.41098  SlogP: 4.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759055  Sterimol/B1: 2.2672  Sterimol/B2: 3.42277  Sterimol/B3: 6.00185
  Sterimol/B4: 9.40525  Sterimol/L: 20.5078 
 
 Surface and Volume Properties
  Accessible surface: 803.144  Positive charged surface: 468.864  Negative charged surface: 334.28  Volume: 469.5
  Hydrophobic surface: 549.826  Hydrophilic surface: 253.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.