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ENAMINE-ZINC03214868

 MMsINC code: MMs01309177
Type: Ionized
Formula: C21H16ClN4O5S2-
SMILES:   Clc1cc2NC3(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])c1c(N(Cc2ccccc2)C
3=O)cccc1
InChI:   InChI=1/C21H16ClN4O5S2/c22-15-10-16-19(11-18(15)32(23,28)29)33(30,31)25-21(24-16)14-8-4-5-9-17(14)26(20(21)27)12-13-6-2-1-3-7-13/h1-11,24-25H,12H2,(H-,23,28,29)/q-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.967 g/mol  logS: -5.99015  SlogP: 2.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130298  Sterimol/B1: 2.72064  Sterimol/B2: 3.132  Sterimol/B3: 5.71972
  Sterimol/B4: 8.59424  Sterimol/L: 16.517 
 
 Surface and Volume Properties
  Accessible surface: 674.104  Positive charged surface: 267.074  Negative charged surface: 407.03  Volume: 405.375
  Hydrophobic surface: 451.886  Hydrophilic surface: 222.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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: 0
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Parent related molecule:


MMs01309176
ENAMINE-ZINC03214868