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ASINEX-ZINC00896082

 MMsINC code: MMs00211252
Type: Neutral
Formula: C27H33N3O4S
SMILES:   S=C(N(Cc1cc2cc(OC)c(OC)cc2nc1O)CCc1cc(ccc1)C)NCC1OCCC1
InChI:   InChI=1/C27H33N3O4S/c1-18-6-4-7-19(12-18)9-10-30(27(35)28-16-22-8-5-11-34-22)17-21-13-20-14-24(32-2)25(33-3)15-23(20)29-26(21)31/h4,6-7,12-15,22H,5,8-11,16-17H2,1-3H3,(H,28,35)(H,29,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.644 g/mol  logS: -6.35674  SlogP: 4.63059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220424  Sterimol/B1: 3.04046  Sterimol/B2: 5.14676  Sterimol/B3: 8.35171
  Sterimol/B4: 9.48105  Sterimol/L: 18.5055 
 
 Surface and Volume Properties
  Accessible surface: 834.577  Positive charged surface: 584.126  Negative charged surface: 244.492  Volume: 480.75
  Hydrophobic surface: 677.01  Hydrophilic surface: 157.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.