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CHEMDIV-ZINC04598478

 MMsINC code: MMs00939025
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NCCC=1CCCCC=1)(C)C
InChI:   InChI=1/C21H29N3O3S/c1-21(2,15-20(25)22-13-12-16-8-4-3-5-9-16)14-19-23-17-10-6-7-11-18(17)28(26,27)24-19/h6-8,10-11H,3-5,9,12-15H2,1-2H3,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.21916  SlogP: 3.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379927  Sterimol/B1: 2.41433  Sterimol/B2: 4.09725  Sterimol/B3: 5.03247
  Sterimol/B4: 5.82161  Sterimol/L: 20.205 
 
 Surface and Volume Properties
  Accessible surface: 682.244  Positive charged surface: 439.882  Negative charged surface: 242.362  Volume: 385.375
  Hydrophobic surface: 508.391  Hydrophilic surface: 173.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.