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PUBCHEM-ZINC06193308

 MMsINC code: MMs03593527
Type: Neutral
Formula: C25H38N4O3S
SMILES:   S=C(NC1CCCCC1)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCN(CC)CC
InChI:   InChI=1/C25H38N4O3S/c1-5-28(6-2)12-13-29(25(33)26-20-10-8-7-9-11-20)17-19-14-18-15-22(31-3)23(32-4)16-21(18)27-24(19)30/h14-16,20H,5-13,17H2,1-4H3,(H,26,33)(H,27,30)

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Potential Energy
Epot(MMFF94)=101.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.67 g/mol  logS: -5.71037  SlogP: 3.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11429  Sterimol/B1: 2.22326  Sterimol/B2: 2.91143  Sterimol/B3: 6.14487
  Sterimol/B4: 12.3406  Sterimol/L: 17.062 
 
 Surface and Volume Properties
  Accessible surface: 807.083  Positive charged surface: 619.904  Negative charged surface: 187.179  Volume: 476.625
  Hydrophobic surface: 644.486  Hydrophilic surface: 162.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03593528
PUBCHEM-ZINC06193308