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NCID-ZINC04366497

 MMsINC code: MMs02384263
Type: Ionized
Formula: C18H12ClNO5S-2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(SC(CC(=O)[O-])C(=O)[O-])c2cc1
InChI:   InChI=1/C18H14ClNO5S/c1-25-10-3-5-13-12(7-10)17(26-15(18(23)24)8-16(21)22)11-4-2-9(19)6-14(11)20-13/h2-7,15H,8H2,1H3,(H,21,22)(H,23,24)/p-2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.815 g/mol  logS: -6.02067  SlogP: 1.4006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519386  Sterimol/B1: 3.38754  Sterimol/B2: 4.00922  Sterimol/B3: 4.19587
  Sterimol/B4: 8.59313  Sterimol/L: 15.6129 
 
 Surface and Volume Properties
  Accessible surface: 578.101  Positive charged surface: 268.349  Negative charged surface: 303.495  Volume: 325.125
  Hydrophobic surface: 378.739  Hydrophilic surface: 199.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02384262
NCID-ZINC04366497