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CHEMDIV-ZINC02317431

 MMsINC code: MMs00873749
Type: Neutral
Formula: C31H37N5OS
SMILES:   S(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1nc(nc(n1)NCc1ccccc1)NCc1
ccccc1
InChI:   InChI=1/C31H37N5OS/c1-30(2,3)24-17-23(18-25(26(24)37)31(4,5)6)38-29-35-27(32-19-21-13-9-7-10-14-21)34-28(36-29)33-20-22-15-11-8-12-16-22/h7-18,37H,19-20H2,1-6H3,(H2,32,33,34,35,36)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.737 g/mol  logS: -11.2797  SlogP: 8.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179643  Sterimol/B1: 1.969  Sterimol/B2: 3.59571  Sterimol/B3: 8.75411
  Sterimol/B4: 11.0566  Sterimol/L: 20.076 
 
 Surface and Volume Properties
  Accessible surface: 871.904  Positive charged surface: 523.309  Negative charged surface: 348.595  Volume: 531.125
  Hydrophobic surface: 638.989  Hydrophilic surface: 232.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.