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CHEMBRIDGE-ZINC00969090

MMsINC code: MMs00649034

Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1nnc(n1-c1ccccc1)-c1occc1
InChI:   InChI=1/C19H20N4O3S/c24-17(20-12-15-8-4-10-25-15)13-27-19-22-21-18(16-9-5-11-26-16)23(19)14-6-2-1-3-7-14/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,20,24)/t15-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -6.44509  SlogP: 2.9146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276721  Sterimol/B1: 2.44812  Sterimol/B2: 3.39525  Sterimol/B3: 3.41615
  Sterimol/B4: 8.83234  Sterimol/L: 20.2501 
 
 Surface and Volume Properties
  Accessible surface: 667.907  Positive charged surface: 416.644  Negative charged surface: 251.262  Volume: 355
  Hydrophobic surface: 544.465  Hydrophilic surface: 123.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.