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IBS-ZINC02132307

 MMsINC code: MMs01793213
Type: Neutral
Formula: C15H20BrN3O4S
SMILES:   Brc1cc(cnc1)C(=O)NCC(=O)NC(CCSC)C(OCC)=O
InChI:   InChI=1/C15H20BrN3O4S/c1-3-23-15(22)12(4-5-24-2)19-13(20)9-18-14(21)10-6-11(16)8-17-7-10/h6-8,12H,3-5,9H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=71.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.312 g/mol  logS: -3.46486  SlogP: 1.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437961  Sterimol/B1: 2.6563  Sterimol/B2: 3.06646  Sterimol/B3: 4.22995
  Sterimol/B4: 8.07566  Sterimol/L: 20.6296 
 
 Surface and Volume Properties
  Accessible surface: 677.173  Positive charged surface: 397.697  Negative charged surface: 279.476  Volume: 341.375
  Hydrophobic surface: 485.251  Hydrophilic surface: 191.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.