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CHEMBRIDGE-ZINC00955543

 MMsINC code: MMs00648425
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(CC)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-3-14(18(21)22-4-2)24-17-15-13(12-8-6-5-7-9-12)10-23-16(15)19-11-20-17/h5-11,14H,3-4H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.57607  SlogP: 4.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133258  Sterimol/B1: 2.42073  Sterimol/B2: 2.57425  Sterimol/B3: 5.60608
  Sterimol/B4: 9.53312  Sterimol/L: 15.0308 
 
 Surface and Volume Properties
  Accessible surface: 594.17  Positive charged surface: 357.913  Negative charged surface: 231.169  Volume: 330
  Hydrophobic surface: 461.647  Hydrophilic surface: 132.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.