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ASINEX-ZINC00878950

 MMsINC code: MMs00204957
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1)NC
InChI:   InChI=1/C19H25N3O2S/c1-12-7-14-9-15(18(23)21-17(14)8-13(12)2)10-22(19(25)20-3)11-16-5-4-6-24-16/h7-9,16H,4-6,10-11H2,1-3H3,(H,20,25)(H,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.22902  SlogP: 2.62424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408278  Sterimol/B1: 3.55381  Sterimol/B2: 4.02256  Sterimol/B3: 4.75578
  Sterimol/B4: 5.75711  Sterimol/L: 17.0497 
 
 Surface and Volume Properties
  Accessible surface: 618.237  Positive charged surface: 438.771  Negative charged surface: 179.466  Volume: 351.125
  Hydrophobic surface: 502.938  Hydrophilic surface: 115.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.