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CHEMDIV-ZINC02939217

 MMsINC code: MMs00894476
Type: Neutral
Formula: C27H30N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccc(O
C)cc1
InChI:   InChI=1/C27H30N4O4S/c1-3-31-25-7-5-4-6-23(25)24-18-20(8-13-26(24)31)28-27(32)19-29-14-16-30(17-15-29)36(33,34)22-11-9-21(35-2)10-12-22/h4-13,18H,3,14-17,19H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.627 g/mol  logS: -5.74978  SlogP: 4.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361637  Sterimol/B1: 3.65578  Sterimol/B2: 4.38547  Sterimol/B3: 5.48808
  Sterimol/B4: 6.5766  Sterimol/L: 22.808 
 
 Surface and Volume Properties
  Accessible surface: 810.416  Positive charged surface: 530.533  Negative charged surface: 268.949  Volume: 475.625
  Hydrophobic surface: 685.39  Hydrophilic surface: 125.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00894477
CHEMDIV-ZINC02939217