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ENAMINE-ZINC03386638

 MMsINC code: MMs01411025
Type: Neutral
Formula: C19H21ClN4O2S
SMILES:   Clc1cc2[nH]c(SCC(=O)c3cc(n(CC4OCCC4)c3C)C)nc2nc1
InChI:   InChI=1/C19H21ClN4O2S/c1-11-6-15(12(2)24(11)9-14-4-3-5-26-14)17(25)10-27-19-22-16-7-13(20)8-21-18(16)23-19/h6-8,14H,3-5,9-10H2,1-2H3,(H,21,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=68.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.922 g/mol  logS: -5.89921  SlogP: 4.45004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303839  Sterimol/B1: 2.09597  Sterimol/B2: 2.41837  Sterimol/B3: 5.26883
  Sterimol/B4: 6.98477  Sterimol/L: 21.6789 
 
 Surface and Volume Properties
  Accessible surface: 666.384  Positive charged surface: 406.068  Negative charged surface: 260.316  Volume: 366.25
  Hydrophobic surface: 518.278  Hydrophilic surface: 148.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.