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COMGENEX-ZINC04717025

MMsINC code: MMs01154694

Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)CCC(C)C)C
InChI:   InChI=1/C19H24N4O4S/c1-12(2)7-8-22(11-17(24)21-19-20-10-14(4)28-19)18(25)15-6-5-13(3)16(9-15)23(26)27/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,20,21,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -5.71633  SlogP: 3.79514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814053  Sterimol/B1: 2.95724  Sterimol/B2: 3.24466  Sterimol/B3: 3.91092
  Sterimol/B4: 11.6536  Sterimol/L: 16.1058 
 
 Surface and Volume Properties
  Accessible surface: 677.839  Positive charged surface: 392.252  Negative charged surface: 285.586  Volume: 372.125
  Hydrophobic surface: 484.16  Hydrophilic surface: 193.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.