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PUBCHEM-ZINC00690221

 MMsINC code: MMs02728397
Type: Ionized
Formula: C24H38N5O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)NCC[NH+]1CCCCC1
InChI:   InChI=1/C24H37N5O3S/c30-21(25-11-14-28-12-5-2-6-13-28)15-19-17-33-24(26-19)27-22(31)16-29(20-9-10-20)23(32)18-7-3-1-4-8-18/h17-18,20H,1-16H2,(H,25,30)(H,26,27,31)/p+1

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Potential Energy
Epot(MMFF94)=41.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.666 g/mol  logS: -4.51999  SlogP: 1.38037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289554  Sterimol/B1: 2.35068  Sterimol/B2: 2.40118  Sterimol/B3: 5.00604
  Sterimol/B4: 10.0258  Sterimol/L: 21.7222 
 
 Surface and Volume Properties
  Accessible surface: 830.355  Positive charged surface: 623.514  Negative charged surface: 206.841  Volume: 473.25
  Hydrophobic surface: 647.389  Hydrophilic surface: 182.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02728396
PUBCHEM-ZINC00690221