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COMGENEX-ZINC04798656

 MMsINC code: MMs01162712
Type: Neutral
Formula: C17H20N4O4S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CCCC)C
InChI:   InChI=1/C17H20N4O4S/c1-3-4-8-20(11-15(22)19-17-18-10-12(2)26-17)16(23)13-6-5-7-14(9-13)21(24)25/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -5.04064  SlogP: 3.24072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615683  Sterimol/B1: 2.4448  Sterimol/B2: 3.1489  Sterimol/B3: 4.12304
  Sterimol/B4: 12.1454  Sterimol/L: 16.3041 
 
 Surface and Volume Properties
  Accessible surface: 633.302  Positive charged surface: 356.081  Negative charged surface: 277.221  Volume: 339.625
  Hydrophobic surface: 448.728  Hydrophilic surface: 184.574
 
 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.