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NANOSIN-ZINC01516959

 MMsINC code: MMs02198888
Type: Neutral
Formula: C20H19ClN4O4S
SMILES:   Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)cc1
InChI:   InChI=1/C20H19ClN4O4S/c1-13-11-15(21)3-8-18(13)29-12-19(26)24-16-4-6-17(7-5-16)30(27,28)25-20-22-10-9-14(2)23-20/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.915 g/mol  logS: -5.80628  SlogP: 3.56514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438424  Sterimol/B1: 2.45345  Sterimol/B2: 2.60063  Sterimol/B3: 5.81822
  Sterimol/B4: 7.95155  Sterimol/L: 21.5886 
 
 Surface and Volume Properties
  Accessible surface: 713.965  Positive charged surface: 389.005  Negative charged surface: 324.96  Volume: 385
  Hydrophobic surface: 558.5  Hydrophilic surface: 155.465
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.