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CHEMBLOCK-ZINC04580657

 MMsINC code: MMs00559180
Type: Neutral
Formula: C21H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C12CC3CC(C1)CC(C2)C3)c1cc([N+](=O)[O-])c
cc1C
InChI:   InChI=1/C21H29N3O4S/c1-15-2-3-19(24(25)26)11-20(15)29(27,28)23-6-4-22(5-7-23)21-12-16-8-17(13-21)10-18(9-16)14-21/h2-3,11,16-18H,4-10,12-14H2,1H3/t16-,17+,18-,21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -5.12235  SlogP: 3.17832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19429  Sterimol/B1: 2.5352  Sterimol/B2: 3.99832  Sterimol/B3: 6.24366
  Sterimol/B4: 6.63143  Sterimol/L: 15.0379 
 
 Surface and Volume Properties
  Accessible surface: 596.57  Positive charged surface: 375.261  Negative charged surface: 221.309  Volume: 378
  Hydrophobic surface: 459.245  Hydrophilic surface: 137.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00559181
CHEMBLOCK-ZINC04580657