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NANOSIN-ZINC02755981

 MMsINC code: MMs02202324
Type: Neutral
Formula: C21H20Cl2N4O4S
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1
InChI:   InChI=1/C21H20Cl2N4O4S/c1-14-10-11-24-21(25-14)27-32(29,30)17-7-5-16(6-8-17)26-20(28)3-2-12-31-19-9-4-15(22)13-18(19)23/h4-11,13H,2-3,12H2,1H3,(H,26,28)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=39.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.387 g/mol  logS: -6.46379  SlogP: 4.69032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340276  Sterimol/B1: 2.4643  Sterimol/B2: 2.50066  Sterimol/B3: 5.73538
  Sterimol/B4: 8.20772  Sterimol/L: 24.014 
 
 Surface and Volume Properties
  Accessible surface: 774.719  Positive charged surface: 402.617  Negative charged surface: 372.102  Volume: 415
  Hydrophobic surface: 623.742  Hydrophilic surface: 150.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.