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COMGENEX-ZINC04928042

 MMsINC code: MMs01170483
Type: Neutral
Formula: C18H31N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCCC)CC[NH+]1CCOCC1
InChI:   InChI=1/C18H30N4O3S/c1-2-3-4-5-6-17(24)22(9-8-21-10-12-25-13-11-21)15-16(23)20-18-19-7-14-26-18/h7,14H,2-6,8-13,15H2,1H3,(H,19,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.537 g/mol  logS: -3.55991  SlogP: 0.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929108  Sterimol/B1: 2.80515  Sterimol/B2: 4.01956  Sterimol/B3: 4.10979
  Sterimol/B4: 12.1798  Sterimol/L: 16.6156 
 
 Surface and Volume Properties
  Accessible surface: 710.9  Positive charged surface: 544.618  Negative charged surface: 166.282  Volume: 381.25
  Hydrophobic surface: 565.118  Hydrophilic surface: 145.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01170484
COMGENEX-ZINC04928042