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ENAMINE-ZINC03407717

 MMsINC code: MMs01423809
Type: Neutral
Formula: C14H13BrN4O4S
SMILES:   Brc1ccc(NC(=O)CSC2=NC(=O)C(=NN2)CCC(O)=O)cc1
InChI:   InChI=1/C14H13BrN4O4S/c15-8-1-3-9(4-2-8)16-11(20)7-24-14-17-13(23)10(18-19-14)5-6-12(21)22/h1-4H,5-7H2,(H,16,20)(H,21,22)(H,17,19,23)

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Potential Energy
Epot(MMFF94)=66.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.252 g/mol  logS: -4.82641  SlogP: 1.8274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00912181  Sterimol/B1: 2.22024  Sterimol/B2: 2.92534  Sterimol/B3: 3.15797
  Sterimol/B4: 4.8009  Sterimol/L: 22.6542 
 
 Surface and Volume Properties
  Accessible surface: 615.768  Positive charged surface: 304.107  Negative charged surface: 311.66  Volume: 313.25
  Hydrophobic surface: 329.987  Hydrophilic surface: 285.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01423810
ENAMINE-ZINC03407717