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IFLAB-ZINC04087114

 MMsINC code: MMs02014910
Type: Ionized
Formula: C23H21N4O2S+
SMILES:   s1c2c(CC[NH+](C2)Cc2ccccc2)c(C(=O)N)c1NC(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C23H20N4O2S/c24-12-15-6-8-17(9-7-15)22(29)26-23-20(21(25)28)18-10-11-27(14-19(18)30-23)13-16-4-2-1-3-5-16/h1-9H,10-11,13-14H2,(H2,25,28)(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.87468  SlogP: 2.64495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375303  Sterimol/B1: 2.44251  Sterimol/B2: 3.46303  Sterimol/B3: 4.28375
  Sterimol/B4: 9.01083  Sterimol/L: 20.6024 
 
 Surface and Volume Properties
  Accessible surface: 696.382  Positive charged surface: 408.046  Negative charged surface: 288.335  Volume: 393.875
  Hydrophobic surface: 475.655  Hydrophilic surface: 220.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02014909
IFLAB-ZINC04087114