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CHEMBRIDGE-ZINC04840208

 MMsINC code: MMs00797637
Type: Neutral
Formula: C19H31N3O3S
SMILES:   S=C(NC1CC(NC(C1)(C)C)(C)C)Nc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C19H31N3O3S/c1-18(2)10-13(11-19(3,4)22-18)21-17(26)20-12-8-14(23-5)16(25-7)15(9-12)24-6/h8-9,13,22H,10-11H2,1-7H3,(H2,20,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.541 g/mol  logS: -4.42413  SlogP: 3.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934586  Sterimol/B1: 3.72838  Sterimol/B2: 4.03445  Sterimol/B3: 5.11688
  Sterimol/B4: 7.23646  Sterimol/L: 17.7737 
 
 Surface and Volume Properties
  Accessible surface: 664.286  Positive charged surface: 526.63  Negative charged surface: 137.656  Volume: 378.5
  Hydrophobic surface: 497.199  Hydrophilic surface: 167.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00797638
CHEMBRIDGE-ZINC04840208