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IBS-ZINC02424396

 MMsINC code: MMs01859585
Type: Ionized
Formula: C19H22N5O2S2+
SMILES:   s1c2c(c3c1nc(SCC(=O)Nc1ccccc1OC)nc3N)CC[NH+](C2)C
InChI:   InChI=1/C19H21N5O2S2/c1-24-8-7-11-14(9-24)28-18-16(11)17(20)22-19(23-18)27-10-15(25)21-12-5-3-4-6-13(12)26-2/h3-6H,7-10H2,1-2H3,(H,21,25)(H2,20,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.55 g/mol  logS: -6.43861  SlogP: 1.85007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369551  Sterimol/B1: 3.67822  Sterimol/B2: 4.61972  Sterimol/B3: 4.75707
  Sterimol/B4: 5.1001  Sterimol/L: 21.5789 
 
 Surface and Volume Properties
  Accessible surface: 693.505  Positive charged surface: 474.496  Negative charged surface: 213.32  Volume: 378.75
  Hydrophobic surface: 468.894  Hydrophilic surface: 224.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01859584
IBS-ZINC02424396