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IBS-ZINC06754851

 MMsINC code: MMs01967527
Type: Neutral
Formula: C20H25N3O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)N)c1NC(=O)N(Cc1ccccc1)CCO
InChI:   InChI=1/C20H25N3O4S/c1-20(2)10-14-15(12-27-20)28-18(16(14)17(21)25)22-19(26)23(8-9-24)11-13-6-4-3-5-7-13/h3-7,24H,8-12H2,1-2H3,(H2,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=82.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -4.2121  SlogP: 3.25747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886775  Sterimol/B1: 4.28255  Sterimol/B2: 4.28629  Sterimol/B3: 5.59184
  Sterimol/B4: 5.72749  Sterimol/L: 17.2181 
 
 Surface and Volume Properties
  Accessible surface: 660.952  Positive charged surface: 440.683  Negative charged surface: 220.269  Volume: 374.5
  Hydrophobic surface: 448.278  Hydrophilic surface: 212.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.