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PUBCHEM-ZINC02959810

 MMsINC code: MMs02967249
Type: Ionized
Formula: C19H21FN5OS+
SMILES:   S=C1Nc2ncccc2C(=O)N1CC[NH+]1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C19H20FN5OS/c20-15-5-1-2-6-16(15)24-11-8-23(9-12-24)10-13-25-18(26)14-4-3-7-21-17(14)22-19(25)27/h1-7H,8-13H2,(H,21,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -4.15906  SlogP: 0.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322835  Sterimol/B1: 2.63237  Sterimol/B2: 2.90428  Sterimol/B3: 4.23768
  Sterimol/B4: 6.92653  Sterimol/L: 20.2566 
 
 Surface and Volume Properties
  Accessible surface: 635.125  Positive charged surface: 411.703  Negative charged surface: 223.422  Volume: 355.375
  Hydrophobic surface: 454.306  Hydrophilic surface: 180.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02967248
PUBCHEM-ZINC02959810