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NIH-ZINC02847210

 MMsINC code: MMs02524394
Type: Neutral
Formula: C19H31N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CC(NC(C1)(C)C)(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H31N3O3S/c1-14-7-9-16(10-8-14)26(24,25)22(6)13-17(23)20-15-11-18(2,3)21-19(4,5)12-15/h7-10,15,21H,11-13H2,1-6H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.541 g/mol  logS: -3.57309  SlogP: 2.04092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205795  Sterimol/B1: 2.09259  Sterimol/B2: 4.32569  Sterimol/B3: 4.93291
  Sterimol/B4: 9.69344  Sterimol/L: 14.2607 
 
 Surface and Volume Properties
  Accessible surface: 641.606  Positive charged surface: 436.602  Negative charged surface: 205.004  Volume: 378.875
  Hydrophobic surface: 480.701  Hydrophilic surface: 160.905
 
 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


MMs02524395
NIH-ZINC02847210