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ASINEX-ZINC04848334

 MMsINC code: MMs00378720
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H26N4O3S/c1-13(2)22-18(26)12-24(16-10-14(3)9-15(4)11-16)19(27)6-5-17(25)23-20-21-7-8-28-20/h7-11,13H,5-6,12H2,1-4H3,(H,22,26)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=77.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.48745  SlogP: 3.03644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107769  Sterimol/B1: 2.07634  Sterimol/B2: 4.14101  Sterimol/B3: 7.06854
  Sterimol/B4: 8.24165  Sterimol/L: 19.4249 
 
 Surface and Volume Properties
  Accessible surface: 717.123  Positive charged surface: 476.669  Negative charged surface: 240.454  Volume: 387.125
  Hydrophobic surface: 544.088  Hydrophilic surface: 173.035
 
 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.