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ENAMINE-ZINC03260927

 MMsINC code: MMs01336711
Type: Neutral
Formula: C20H17Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)COC(=O)C(N1C(=O)c2c(cccc2)C1=O)CCSC
InChI:   InChI=1/C20H17Cl2N3O5S/c1-31-7-6-15(25-18(27)12-4-2-3-5-13(12)19(25)28)20(29)30-10-16(26)24-17-14(22)8-11(21)9-23-17/h2-5,8-9,15H,6-7,10H2,1H3,(H,23,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.344 g/mol  logS: -6.05468  SlogP: 3.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392352  Sterimol/B1: 2.37934  Sterimol/B2: 3.27216  Sterimol/B3: 4.80671
  Sterimol/B4: 10.1388  Sterimol/L: 21.0087 
 
 Surface and Volume Properties
  Accessible surface: 746.167  Positive charged surface: 364.841  Negative charged surface: 381.326  Volume: 400.375
  Hydrophobic surface: 563.358  Hydrophilic surface: 182.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.