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ASINEX-ZINC00907528

 MMsINC code: MMs00215538
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)Nc1ccccc1OC)NC2=O
InChI:   InChI=1/C19H19N3O3S2/c1-25-13-8-4-3-7-12(13)20-15(23)10-26-19-21-17(24)16-11-6-2-5-9-14(11)27-18(16)22-19/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,20,23)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=61.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -6.33992  SlogP: 3.73824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135235  Sterimol/B1: 2.3144  Sterimol/B2: 2.43102  Sterimol/B3: 3.77436
  Sterimol/B4: 7.75647  Sterimol/L: 20.2607 
 
 Surface and Volume Properties
  Accessible surface: 656.135  Positive charged surface: 431.244  Negative charged surface: 224.891  Volume: 354
  Hydrophobic surface: 499.583  Hydrophilic surface: 156.552
 
 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.