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ENAMINE-ZINC03230842

 MMsINC code: MMs01318985
Type: Neutral
Formula: C18H23BrN4O3S
SMILES:   BrC(CCCC)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1
InChI:   InChI=1/C18H23BrN4O3S/c1-4-5-6-16(19)18(24)22-14-7-9-15(10-8-14)27(25,26)23-17-11-12(2)20-13(3)21-17/h7-11,16H,4-6H2,1-3H3,(H,22,24)(H,20,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.377 g/mol  logS: -5.42156  SlogP: 4.20634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051675  Sterimol/B1: 3.93328  Sterimol/B2: 4.20031  Sterimol/B3: 4.47612
  Sterimol/B4: 6.45163  Sterimol/L: 20.4857 
 
 Surface and Volume Properties
  Accessible surface: 692.301  Positive charged surface: 383.741  Negative charged surface: 308.56  Volume: 379.375
  Hydrophobic surface: 448.193  Hydrophilic surface: 244.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.