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CHEMDIV-ZINC00998883

 MMsINC code: MMs00861331
Type: Ionized
Formula: C20H13ClN3O3S2-
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)([O-])=[NH])c
c1
InChI:   InChI=1/C20H14ClN3O3S2/c21-19-10-9-18(28-19)17-11-15(14-3-1-2-4-16(14)24-17)20(25)23-12-5-7-13(8-6-12)29(22,26)27/h1-11H,(H3,22,23,25,26,27)/p-1

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Potential Energy
Epot(MMFF94)=69.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.927 g/mol  logS: -7.25769  SlogP: 4.8406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386396  Sterimol/B1: 2.49503  Sterimol/B2: 3.3208  Sterimol/B3: 3.62516
  Sterimol/B4: 12.3336  Sterimol/L: 17.5059 
 
 Surface and Volume Properties
  Accessible surface: 672.751  Positive charged surface: 252.526  Negative charged surface: 415.055  Volume: 367.625
  Hydrophobic surface: 515.388  Hydrophilic surface: 157.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00861330
CHEMDIV-ZINC00998883