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PUBCHEM-ZINC02860403

 MMsINC code: MMs02943670
Type: Neutral
Formula: C24H26N6O2S3
SMILES:   s1cccc1C(=O)NC(CC(C)C)c1nnc(SCC(=O)Nc2scc(n2)-c2ccccc2)n1C
InChI:   InChI=1/C24H26N6O2S3/c1-15(2)12-17(25-22(32)19-10-7-11-33-19)21-28-29-24(30(21)3)35-14-20(31)27-23-26-18(13-34-23)16-8-5-4-6-9-16/h4-11,13,15,17H,12,14H2,1-3H3,(H,25,32)(H,26,27,31)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.71 g/mol  logS: -8.47545  SlogP: 5.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329529  Sterimol/B1: 2.32234  Sterimol/B2: 2.73655  Sterimol/B3: 6.50305
  Sterimol/B4: 9.45628  Sterimol/L: 24.7452 
 
 Surface and Volume Properties
  Accessible surface: 844.707  Positive charged surface: 462.762  Negative charged surface: 381.945  Volume: 475.75
  Hydrophobic surface: 648.434  Hydrophilic surface: 196.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.