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COMGENEX-ZINC04345369

 MMsINC code: MMs01131148
Type: Neutral
Formula: C17H20BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(C(CC)C)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C17H20BrN3O2S/c1-4-11(2)21(16(23)13-5-7-14(18)8-6-13)10-15(22)20-17-19-9-12(3)24-17/h5-9,11H,4,10H2,1-3H3,(H,19,20,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.336 g/mol  logS: -5.15279  SlogP: 4.09342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990903  Sterimol/B1: 2.52306  Sterimol/B2: 3.81988  Sterimol/B3: 4.48053
  Sterimol/B4: 7.98704  Sterimol/L: 18.7035 
 
 Surface and Volume Properties
  Accessible surface: 622.69  Positive charged surface: 327.553  Negative charged surface: 295.137  Volume: 344.875
  Hydrophobic surface: 507.727  Hydrophilic surface: 114.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.