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AURORAFEINCHEMIE-ZINC05272017

 MMsINC code: MMs00473416
Type: Neutral
Formula: C17H20ClN3O4S
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(CCSC)C(=O)NCC(O)=O
InChI:   InChI=1/C17H20ClN3O4S/c1-21-13-4-3-11(18)7-10(13)8-14(21)17(25)20-12(5-6-26-2)16(24)19-9-15(22)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.883 g/mol  logS: -3.96419  SlogP: 2.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742304  Sterimol/B1: 2.17795  Sterimol/B2: 5.9228  Sterimol/B3: 6.04283
  Sterimol/B4: 6.33396  Sterimol/L: 18.8282 
 
 Surface and Volume Properties
  Accessible surface: 656.222  Positive charged surface: 355.129  Negative charged surface: 295.418  Volume: 348.875
  Hydrophobic surface: 446.065  Hydrophilic surface: 210.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs00473417
AURORAFEINCHEMIE-ZINC05272017