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CHEMBLOCK-ZINC01064529

 MMsINC code: MMs00512387
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SCC(=O)NCC1OCCC1
InChI:   InChI=1/C17H21N3O3S2/c1-2-15(21)19-11-5-6-13-14(8-11)25-17(20-13)24-10-16(22)18-9-12-4-3-7-23-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,22)(H,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.97194  SlogP: 3.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160889  Sterimol/B1: 2.51155  Sterimol/B2: 3.87981  Sterimol/B3: 4.20677
  Sterimol/B4: 4.63142  Sterimol/L: 23.1591 
 
 Surface and Volume Properties
  Accessible surface: 673.431  Positive charged surface: 445.414  Negative charged surface: 228.017  Volume: 346.625
  Hydrophobic surface: 492.226  Hydrophilic surface: 181.205
 
 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.