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IFLAB-ZINC05145134

 MMsINC code: MMs02071367
Type: Neutral
Formula: C19H19N3O6S
SMILES:   s1c(C)c(C)c(C(=O)NC(OCC)=O)c1NC(=O)\C=C\c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C19H19N3O6S/c1-4-28-19(25)21-17(24)16-11(2)12(3)29-18(16)20-15(23)9-8-13-6-5-7-14(10-13)22(26)27/h5-10H,4H2,1-3H3,(H,20,23)(H,21,24,25)/b9-8+

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Potential Energy
Epot(MMFF94)=82.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.442 g/mol  logS: -6.02726  SlogP: 3.81134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269799  Sterimol/B1: 2.11114  Sterimol/B2: 2.45748  Sterimol/B3: 4.93084
  Sterimol/B4: 12.5297  Sterimol/L: 18.0589 
 
 Surface and Volume Properties
  Accessible surface: 695.759  Positive charged surface: 355.16  Negative charged surface: 340.599  Volume: 368.875
  Hydrophobic surface: 469.286  Hydrophilic surface: 226.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.