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ENAMINE-ZINC03271582

 MMsINC code: MMs01342880
Type: Neutral
Formula: C23H25N3O5S
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)CN1C(=O)C(N(c2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C23H25N3O5S/c1-4-31-22(29)19-16-6-5-7-17(16)32-20(19)24-18(27)12-25-21(28)14(3)26(23(25)30)15-10-8-13(2)9-11-15/h8-11,14H,4-7,12H2,1-3H3,(H,24,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=108.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -5.79746  SlogP: 3.51766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641064  Sterimol/B1: 2.24838  Sterimol/B2: 3.86912  Sterimol/B3: 4.67913
  Sterimol/B4: 9.74515  Sterimol/L: 19.7482 
 
 Surface and Volume Properties
  Accessible surface: 755.69  Positive charged surface: 477.514  Negative charged surface: 278.176  Volume: 415.625
  Hydrophobic surface: 585.893  Hydrophilic surface: 169.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.