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ENAMINE-ZINC06606775

MMsINC code: MMs01685133

Type: Neutral
Formula: C18H18N6O3S
SMILES:   S(CC(=O)N1N=C(CC1c1occc1)c1ccc(OC)cc1)c1nc([nH]n1)N
InChI:   InChI=1/C18H18N6O3S/c1-26-12-6-4-11(5-7-12)13-9-14(15-3-2-8-27-15)24(23-13)16(25)10-28-18-20-17(19)21-22-18/h2-8,14H,9-10H2,1H3,(H3,19,20,21,22)/t14-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.447 g/mol  logS: -5.90227  SlogP: 2.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424919  Sterimol/B1: 2.34653  Sterimol/B2: 3.85166  Sterimol/B3: 4.0914
  Sterimol/B4: 11.3141  Sterimol/L: 19.0125 
 
 Surface and Volume Properties
  Accessible surface: 681.444  Positive charged surface: 426.066  Negative charged surface: 255.379  Volume: 356.375
  Hydrophobic surface: 424.921  Hydrophilic surface: 256.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.