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ASINEX-ZINC00918540

 MMsINC code: MMs00219962
Type: Neutral
Formula: C25H25N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)Cc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O4S/c1-3-32-22-8-11-24-20(14-22)13-21(25(29)27-24)17-28(16-19-5-4-12-26-15-19)33(30,31)23-9-6-18(2)7-10-23/h4-15H,3,16-17H2,1-2H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=75.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.558 g/mol  logS: -5.29395  SlogP: 4.28172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748319  Sterimol/B1: 3.55971  Sterimol/B2: 3.95747  Sterimol/B3: 4.70963
  Sterimol/B4: 6.82517  Sterimol/L: 19.959 
 
 Surface and Volume Properties
  Accessible surface: 690.062  Positive charged surface: 433.086  Negative charged surface: 256.976  Volume: 428.375
  Hydrophobic surface: 537.256  Hydrophilic surface: 152.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.