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CHEMBRIDGE-ZINC04138431

 MMsINC code: MMs00763017
Type: Neutral
Formula: C18H21N5O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nnc(n1C)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H21N5O2S/c1-23-17(14-10-19-15-7-3-2-6-13(14)15)21-22-18(23)26-11-16(24)20-9-12-5-4-8-25-12/h2-3,6-7,10,12,19H,4-5,8-9,11H2,1H3,(H,20,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -5.34368  SlogP: 2.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233711  Sterimol/B1: 2.18371  Sterimol/B2: 2.63138  Sterimol/B3: 4.59569
  Sterimol/B4: 7.71964  Sterimol/L: 21.5864 
 
 Surface and Volume Properties
  Accessible surface: 658.302  Positive charged surface: 437.245  Negative charged surface: 215.515  Volume: 348.375
  Hydrophobic surface: 487.525  Hydrophilic surface: 170.777
 
 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.