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ENAMINE-ZINC02725922

 MMsINC code: MMs01286508
Type: Neutral
Formula: C16H17BrN2O4S
SMILES:   Brc1cc(NC(=O)COC(=O)C2N3C(SC2)(CCC3=O)C)ccc1
InChI:   InChI=1/C16H17BrN2O4S/c1-16-6-5-14(21)19(16)12(9-24-16)15(22)23-8-13(20)18-11-4-2-3-10(17)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,18,20)/t12-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=84.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.292 g/mol  logS: -4.90853  SlogP: 2.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530669  Sterimol/B1: 2.52401  Sterimol/B2: 2.89601  Sterimol/B3: 5.20493
  Sterimol/B4: 5.86251  Sterimol/L: 18.4957 
 
 Surface and Volume Properties
  Accessible surface: 612.16  Positive charged surface: 314.31  Negative charged surface: 297.85  Volume: 330.5
  Hydrophobic surface: 446.026  Hydrophilic surface: 166.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.