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CHEMBLOCK-ZINC04143367

 MMsINC code: MMs00543605
Type: Neutral
Formula: C20H26N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(NC(C)c2ccccc2)c([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C20H26N4O4S/c1-3-29(27,28)23-13-11-22(12-14-23)18-9-10-20(24(25)26)19(15-18)21-16(2)17-7-5-4-6-8-17/h4-10,15-16,21H,3,11-14H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -4.35418  SlogP: 3.3351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446225  Sterimol/B1: 3.52137  Sterimol/B2: 3.72906  Sterimol/B3: 3.74262
  Sterimol/B4: 8.2283  Sterimol/L: 19.3767 
 
 Surface and Volume Properties
  Accessible surface: 674.416  Positive charged surface: 387.485  Negative charged surface: 286.931  Volume: 381.25
  Hydrophobic surface: 496.315  Hydrophilic surface: 178.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.