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PUBCHEM-ZINC00690150

 MMsINC code: MMs02728367
Type: Neutral
Formula: C24H31N5O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCCN1CCOCC1
InChI:   InChI=1/C24H31N5O4S/c1-17-2-4-18(5-3-17)23(32)29(20-6-7-20)15-22(31)27-24-26-19(16-34-24)14-21(30)25-8-9-28-10-12-33-13-11-28/h2-5,16,20H,6-15H2,1H3,(H,25,30)(H,26,27,31)

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Potential Energy
Epot(MMFF94)=214.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.609 g/mol  logS: -4.46901  SlogP: 1.68569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668554  Sterimol/B1: 1.969  Sterimol/B2: 4.42899  Sterimol/B3: 6.71677
  Sterimol/B4: 11.0261  Sterimol/L: 22.318 
 
 Surface and Volume Properties
  Accessible surface: 830.898  Positive charged surface: 580.06  Negative charged surface: 250.838  Volume: 454.625
  Hydrophobic surface: 653.524  Hydrophilic surface: 177.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02728368
PUBCHEM-ZINC00690150