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IBS-ZINC05047419

 MMsINC code: MMs01917639
Type: Neutral
Formula: C17H12ClN3O5S
SMILES:   Clc1cc(ccc1C(O)=O)-c1oc(cc1)\C=C(\Sc1[nH]nc(n1)C)/C(O)=O
InChI:   InChI=1/C17H12ClN3O5S/c1-8-19-17(21-20-8)27-14(16(24)25)7-10-3-5-13(26-10)9-2-4-11(15(22)23)12(18)6-9/h2-7H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/b14-7-

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Potential Energy
Epot(MMFF94)=77.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.818 g/mol  logS: -6.78436  SlogP: 3.94252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752118  Sterimol/B1: 2.49619  Sterimol/B2: 2.75181  Sterimol/B3: 5.76736
  Sterimol/B4: 8.12146  Sterimol/L: 16.1761 
 
 Surface and Volume Properties
  Accessible surface: 617.283  Positive charged surface: 310.789  Negative charged surface: 306.494  Volume: 332
  Hydrophobic surface: 370.434  Hydrophilic surface: 246.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01917640
IBS-ZINC05047419