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CHEMBRIDGE-ZINC04472148

 MMsINC code: MMs00769818
Type: Neutral
Formula: C19H16ClNO5S
SMILES:   Clc1ccc(cc1-c1oc(cc1)\C=C\1/SC(=O)N(C(CC)C)C/1=O)C(O)=O
InChI:   InChI=1/C19H16ClNO5S/c1-3-10(2)21-17(22)16(27-19(21)25)9-12-5-7-15(26-12)13-8-11(18(23)24)4-6-14(13)20/h4-10H,3H2,1-2H3,(H,23,24)/b16-9+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.858 g/mol  logS: -6.6913  SlogP: 5.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114227  Sterimol/B1: 2.2005  Sterimol/B2: 4.93305  Sterimol/B3: 6.04655
  Sterimol/B4: 7.62063  Sterimol/L: 14.3501 
 
 Surface and Volume Properties
  Accessible surface: 609.602  Positive charged surface: 303.647  Negative charged surface: 305.955  Volume: 348.375
  Hydrophobic surface: 392.614  Hydrophilic surface: 216.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00769819
CHEMBRIDGE-ZINC04472148