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ENAMINE-ZINC02158393

 MMsINC code: MMs01248238
Type: Neutral
Formula: C21H26N2O6S2
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)CC(CC(=O)Nc1sc(C)c(C)c1C(O)=O)(C)
C
InChI:   InChI=1/C21H26N2O6S2/c1-9-11(3)30-17(15(9)19(26)27)22-13(24)7-21(5,6)8-14(25)23-18-16(20(28)29)10(2)12(4)31-18/h7-8H2,1-6H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)

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Potential Energy
Epot(MMFF94)=129.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.579 g/mol  logS: -5.39599  SlogP: 4.82328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185436  Sterimol/B1: 3.60446  Sterimol/B2: 3.63708  Sterimol/B3: 5.02685
  Sterimol/B4: 5.19623  Sterimol/L: 21.1671 
 
 Surface and Volume Properties
  Accessible surface: 747.835  Positive charged surface: 427.284  Negative charged surface: 320.551  Volume: 416.75
  Hydrophobic surface: 503.09  Hydrophilic surface: 244.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01248239
ENAMINE-ZINC02158393