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ENAMINE-ZINC05517006

 MMsINC code: MMs01619286
Type: Neutral
Formula: C20H27ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(OC2CC(CCC2C(C)C)C)=O)n1N
InChI:   InChI=1/C20H27ClN4O2S/c1-12(2)16-9-4-13(3)10-17(16)27-18(26)11-28-20-24-23-19(25(20)22)14-5-7-15(21)8-6-14/h5-8,12-13,16-17H,4,9-11,22H2,1-3H3/t13-,16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.981 g/mol  logS: -8.63314  SlogP: 4.4084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668126  Sterimol/B1: 2.5075  Sterimol/B2: 3.45607  Sterimol/B3: 4.8601
  Sterimol/B4: 7.64079  Sterimol/L: 20.7344 
 
 Surface and Volume Properties
  Accessible surface: 686.226  Positive charged surface: 386.773  Negative charged surface: 299.453  Volume: 392
  Hydrophobic surface: 492.699  Hydrophilic surface: 193.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.