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PUBCHEM-ZINC06193297

 MMsINC code: MMs03593509
Type: Ionized
Formula: C24H37N4O2S+
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC[NH+](CC)CC)NCC1OCCC1
InChI:   InChI=1/C24H36N4O2S/c1-5-27(6-2)9-10-28(24(31)25-15-21-8-7-11-30-21)16-20-14-19-12-17(3)18(4)13-22(19)26-23(20)29/h12-14,21H,5-11,15-16H2,1-4H3,(H,25,31)(H,26,29)/p+1/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.652 g/mol  logS: -5.75694  SlogP: 1.91914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105408  Sterimol/B1: 2.2256  Sterimol/B2: 3.76806  Sterimol/B3: 6.11225
  Sterimol/B4: 10.4264  Sterimol/L: 17.3797 
 
 Surface and Volume Properties
  Accessible surface: 754.952  Positive charged surface: 526.747  Negative charged surface: 228.205  Volume: 460.875
  Hydrophobic surface: 583.284  Hydrophilic surface: 171.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03593508
PUBCHEM-ZINC06193297