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PUBCHEM-ZINC04796025

 MMsINC code: MMs03172467
Type: Neutral
Formula: C21H33N3O3S
SMILES:   S1CC(N(C(=O)c2cc(OC)ccc2)C1C(C)C)C(=O)NCCCCCCN
InChI:   InChI=1/C21H33N3O3S/c1-15(2)21-24(20(26)16-9-8-10-17(13-16)27-3)18(14-28-21)19(25)23-12-7-5-4-6-11-22/h8-10,13,15,18,21H,4-7,11-12,14,22H2,1-3H3,(H,23,25)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.579 g/mol  logS: -3.89861  SlogP: 2.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427092  Sterimol/B1: 2.96015  Sterimol/B2: 3.73301  Sterimol/B3: 4.0398
  Sterimol/B4: 8.40074  Sterimol/L: 19.9924 
 
 Surface and Volume Properties
  Accessible surface: 678.209  Positive charged surface: 508.485  Negative charged surface: 169.724  Volume: 401
  Hydrophobic surface: 492.438  Hydrophilic surface: 185.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03172468
PUBCHEM-ZINC04796025