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ENAMINE-ZINC03375208

 MMsINC code: MMs01403904
Type: Neutral
Formula: C19H19ClN4O5S
SMILES:   Clc1ccc(N2C(=O)C(NNC(=O)c3cc(S(=O)(=O)N(C)C)ccc3)CC2=O)cc1
InChI:   InChI=1/C19H19ClN4O5S/c1-23(2)30(28,29)15-5-3-4-12(10-15)18(26)22-21-16-11-17(25)24(19(16)27)14-8-6-13(20)7-9-14/h3-10,16,21H,11H2,1-2H3,(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.903 g/mol  logS: -4.18466  SlogP: 1.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781514  Sterimol/B1: 2.29308  Sterimol/B2: 4.87469  Sterimol/B3: 5.58467
  Sterimol/B4: 7.1825  Sterimol/L: 17.0859 
 
 Surface and Volume Properties
  Accessible surface: 669.855  Positive charged surface: 346.406  Negative charged surface: 323.449  Volume: 378.875
  Hydrophobic surface: 482.368  Hydrophilic surface: 187.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.