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ENAMINE-ZINC03332921

 MMsINC code: MMs01377889
Type: Neutral
Formula: C19H20ClN4O3S2+
SMILES:   Clc1cc2[nH]c(SCC(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)[nH+]c2nc1
InChI:   InChI=1/C19H19ClN4O3S2/c20-14-8-16-18(21-9-14)23-19(22-16)28-11-17(25)24(10-13-4-2-1-3-5-13)15-6-7-29(26,27)12-15/h1-5,8-9,15H,6-7,10-12H2,(H,21,22,23)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.979 g/mol  logS: -6.4128  SlogP: 2.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274482  Sterimol/B1: 2.097  Sterimol/B2: 3.54116  Sterimol/B3: 7.47976
  Sterimol/B4: 9.41167  Sterimol/L: 15.0846 
 
 Surface and Volume Properties
  Accessible surface: 654.074  Positive charged surface: 340.572  Negative charged surface: 313.502  Volume: 384.25
  Hydrophobic surface: 446.447  Hydrophilic surface: 207.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01377890
ENAMINE-ZINC03332921