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ENAMINE-ZINC03541541

 MMsINC code: MMs01498633
Type: Neutral
Formula: C21H25N4O3S+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+](CC(=O)Nc1ccc(OC)cc1)C
InChI:   InChI=1/C21H24N4O3S/c1-25(12-18(26)22-13-7-9-14(28-2)10-8-13)11-17-23-20(27)19-15-5-3-4-6-16(15)29-21(19)24-17/h7-10H,3-6,11-12H2,1-2H3,(H,22,26)(H,23,24,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.16558  SlogP: 1.56224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192936  Sterimol/B1: 1.969  Sterimol/B2: 3.19652  Sterimol/B3: 4.70053
  Sterimol/B4: 7.06546  Sterimol/L: 21.441 
 
 Surface and Volume Properties
  Accessible surface: 700.204  Positive charged surface: 504.204  Negative charged surface: 196  Volume: 389.25
  Hydrophobic surface: 549.452  Hydrophilic surface: 150.752
 
 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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Ions/Tautomers related molecules


MMs01498634
ENAMINE-ZINC03541541