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CHEMDIV-ZINC03667901

 MMsINC code: MMs00916283
Type: Ionized
Formula: C22H22N3O2S+
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(O)cc1)CC[NH+](C2)Cc1ccccc1
InChI:   InChI=1/C22H21N3O2S/c26-16-8-6-15(7-9-16)20-23-21(27)19-17-10-11-25(12-14-4-2-1-3-5-14)13-18(17)28-22(19)24-20/h1-9,20,24,26H,10-13H2,(H,23,27)/p+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.59779  SlogP: 3.65207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702997  Sterimol/B1: 2.46617  Sterimol/B2: 3.60377  Sterimol/B3: 4.09822
  Sterimol/B4: 7.62762  Sterimol/L: 18.3647 
 
 Surface and Volume Properties
  Accessible surface: 656.007  Positive charged surface: 410.912  Negative charged surface: 245.095  Volume: 372.875
  Hydrophobic surface: 509.361  Hydrophilic surface: 146.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00916282
CHEMDIV-ZINC03667901