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CHEMBRIDGE-ZINC01803387

 MMsINC code: MMs00698315
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c2ncnc(NCCOCCO)c2cc1-c1ccccc1
InChI:   InChI=1/C16H17N3O2S/c20-7-9-21-8-6-17-15-13-10-14(12-4-2-1-3-5-12)22-16(13)19-11-18-15/h1-5,10-11,20H,6-9H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -4.99567  SlogP: 2.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539271  Sterimol/B1: 2.81896  Sterimol/B2: 3.22531  Sterimol/B3: 4.27605
  Sterimol/B4: 9.37194  Sterimol/L: 15.3401 
 
 Surface and Volume Properties
  Accessible surface: 587.042  Positive charged surface: 384.63  Negative charged surface: 196.522  Volume: 297
  Hydrophobic surface: 442.733  Hydrophilic surface: 144.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.