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PUBCHEM-ZINC00690160

 MMsINC code: MMs02728371
Type: Neutral
Formula: C25H30N4O5S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N1CCC2(OCCO2)C
C1
InChI:   InChI=1/C25H30N4O5S/c1-17-2-4-18(5-3-17)23(32)29(20-6-7-20)15-21(30)27-24-26-19(16-35-24)14-22(31)28-10-8-25(9-11-28)33-12-13-34-25/h2-5,16,20H,6-15H2,1H3,(H,26,27,30)

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Potential Energy
Epot(MMFF94)=197.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.604 g/mol  logS: -5.21611  SlogP: 2.60279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438998  Sterimol/B1: 1.97267  Sterimol/B2: 3.89102  Sterimol/B3: 5.19628
  Sterimol/B4: 10.9949  Sterimol/L: 21.1092 
 
 Surface and Volume Properties
  Accessible surface: 809.963  Positive charged surface: 551.157  Negative charged surface: 258.806  Volume: 459.25
  Hydrophobic surface: 654.754  Hydrophilic surface: 155.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.