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IFLAB-ZINC04086955

 MMsINC code: MMs02014731
Type: Neutral
Formula: C21H26N2O3S2
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(OC)=O)c1NC(=O)CCSc1ccccc1
InChI:   InChI=1/C21H26N2O3S2/c1-14(2)23-11-9-16-17(13-23)28-20(19(16)21(25)26-3)22-18(24)10-12-27-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=95.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -5.49403  SlogP: 4.68847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218754  Sterimol/B1: 2.23322  Sterimol/B2: 2.52182  Sterimol/B3: 4.51653
  Sterimol/B4: 10.6408  Sterimol/L: 20.1584 
 
 Surface and Volume Properties
  Accessible surface: 712.323  Positive charged surface: 459.715  Negative charged surface: 252.608  Volume: 396.5
  Hydrophobic surface: 566.532  Hydrophilic surface: 145.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02014732
IFLAB-ZINC04086955