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CHEMDIV-ZINC02467532

 MMsINC code: MMs00878664
Type: Neutral
Formula: C22H22ClN3O4S
SMILES:   Clc1ccc(N2C(=O)c3c4CCCc4sc3N(CC(=O)NCC3OCCC3)C2=O)cc1
InChI:   InChI=1/C22H22ClN3O4S/c23-13-6-8-14(9-7-13)26-20(28)19-16-4-1-5-17(16)31-21(19)25(22(26)29)12-18(27)24-11-15-3-2-10-30-15/h6-9,15H,1-5,10-12H2,(H,24,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=113.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -5.69026  SlogP: 3.77214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665193  Sterimol/B1: 2.60386  Sterimol/B2: 4.91176  Sterimol/B3: 5.53273
  Sterimol/B4: 10.249  Sterimol/L: 16.8052 
 
 Surface and Volume Properties
  Accessible surface: 727.563  Positive charged surface: 457.298  Negative charged surface: 270.265  Volume: 401.375
  Hydrophobic surface: 623.915  Hydrophilic surface: 103.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.