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PUBCHEM-ZINC02832852

 MMsINC code: MMs02933411
Type: Neutral
Formula: C19H14ClNO7S
SMILES:   Clc1cc(ccc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=O)N(C(C(OC)=O)C)C\1=O
InChI:   InChI=1/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)10-3-5-12(17(23)24)13(20)7-10/h3-9H,1-2H3,(H,23,24)/b15-8-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.84 g/mol  logS: -6.57049  SlogP: 3.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390193  Sterimol/B1: 2.26565  Sterimol/B2: 5.32604  Sterimol/B3: 6.04097
  Sterimol/B4: 6.4123  Sterimol/L: 19.5119 
 
 Surface and Volume Properties
  Accessible surface: 654.372  Positive charged surface: 344.681  Negative charged surface: 309.691  Volume: 358.375
  Hydrophobic surface: 428.528  Hydrophilic surface: 225.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02933412
PUBCHEM-ZINC02832852