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PUBCHEM-ZINC00690221

 MMsINC code: MMs02728396
Type: Neutral
Formula: C24H37N5O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)NCCN1CCCCC1
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)

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Potential Energy
Epot(MMFF94)=90.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.658 g/mol  logS: -4.54438  SlogP: 2.79747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405155  Sterimol/B1: 2.097  Sterimol/B2: 2.35757  Sterimol/B3: 6.86816
  Sterimol/B4: 7.78034  Sterimol/L: 24.5375 
 
 Surface and Volume Properties
  Accessible surface: 825.759  Positive charged surface: 614.898  Negative charged surface: 210.861  Volume: 465.875
  Hydrophobic surface: 662.871  Hydrophilic surface: 162.888
 
 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


MMs02728397
PUBCHEM-ZINC00690221