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ENAMINE-ZINC06845972

 MMsINC code: MMs01703867
Type: Neutral
Formula: C21H25N3O4S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C)C)C)cccc2
InChI:   InChI=1/C21H25N3O4S/c1-11-18(14(4)25)12(2)22-19(11)21(27)28-10-17(26)24(5)13(3)20-23-15-8-6-7-9-16(15)29-20/h6-9,13-14,22,25H,10H2,1-5H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.61346  SlogP: 3.86194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726169  Sterimol/B1: 2.13419  Sterimol/B2: 3.56256  Sterimol/B3: 6.41967
  Sterimol/B4: 7.04719  Sterimol/L: 20.0746 
 
 Surface and Volume Properties
  Accessible surface: 713.386  Positive charged surface: 445.825  Negative charged surface: 267.561  Volume: 390.625
  Hydrophobic surface: 513.119  Hydrophilic surface: 200.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.