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IFLAB-ZINC04248796

MMsINC code: MMs02029458

Type: Neutral
Formula: C17H18N4O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nccn1Cc1ccc(OC)cc1)C
InChI:   InChI=1/C17H18N4O2S2/c1-12-10-24-16(19-12)20-15(22)11-25-17-18-7-8-21(17)9-13-3-5-14(23-2)6-4-13/h3-8,10H,9,11H2,1-2H3,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.489 g/mol  logS: -5.10572  SlogP: 3.70212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404896  Sterimol/B1: 2.90896  Sterimol/B2: 4.19935  Sterimol/B3: 5.84273
  Sterimol/B4: 6.9395  Sterimol/L: 18.3465 
 
 Surface and Volume Properties
  Accessible surface: 643.493  Positive charged surface: 423.464  Negative charged surface: 220.028  Volume: 340.5
  Hydrophobic surface: 499.921  Hydrophilic surface: 143.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.