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CHEMBRIDGE-ZINC00787320

 MMsINC code: MMs00644552
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1c2cc(NC(=O)C)ccc2nc1SCC(=O)NCC1OCCC1
InChI:   InChI=1/C16H19N3O3S2/c1-10(20)18-11-4-5-13-14(7-11)24-16(19-13)23-9-15(21)17-8-12-3-2-6-22-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,21)(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -4.77017  SlogP: 2.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105113  Sterimol/B1: 2.86235  Sterimol/B2: 3.17439  Sterimol/B3: 3.85799
  Sterimol/B4: 4.9488  Sterimol/L: 21.7897 
 
 Surface and Volume Properties
  Accessible surface: 643.177  Positive charged surface: 410.176  Negative charged surface: 233.001  Volume: 326.375
  Hydrophobic surface: 474.07  Hydrophilic surface: 169.107
 
 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.