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ENAMINE-ZINC07238882

 MMsINC code: MMs01724520
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1=NNC(=O)CC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H20N4O4S/c24-18-8-7-17(20-21-18)19(25)22-9-11-23(12-10-22)28(26,27)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.01503  SlogP: 0.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104149  Sterimol/B1: 2.77835  Sterimol/B2: 3.1495  Sterimol/B3: 5.89897
  Sterimol/B4: 6.43315  Sterimol/L: 17.3318 
 
 Surface and Volume Properties
  Accessible surface: 624.774  Positive charged surface: 359.821  Negative charged surface: 253.827  Volume: 348
  Hydrophobic surface: 441.935  Hydrophilic surface: 182.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.