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PUBCHEM-ZINC00690178

MMsINC code: MMs02728380

Type: Neutral
Formula: C23H30N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC(C(C)C)C
InChI:   InChI=1/C23H30N4O3S/c1-14(2)16(4)24-20(28)11-18-13-31-23(25-18)26-21(29)12-27(19-9-10-19)22(30)17-7-5-15(3)6-8-17/h5-8,13-14,16,19H,9-12H2,1-4H3,(H,24,28)(H,25,26,29)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=191.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.584 g/mol  logS: -5.3376  SlogP: 3.39799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553187  Sterimol/B1: 1.969  Sterimol/B2: 4.1864  Sterimol/B3: 5.67831
  Sterimol/B4: 11.0371  Sterimol/L: 19.6624 
 
 Surface and Volume Properties
  Accessible surface: 771.411  Positive charged surface: 483.983  Negative charged surface: 287.428  Volume: 427.125
  Hydrophobic surface: 567.562  Hydrophilic surface: 203.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.