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ENAMINE-ZINC06050112

 MMsINC code: MMs01651283
Type: Neutral
Formula: C23H23N3OS
SMILES:   S(Cc1c2c(ccc1)cccc2)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3OS/c1-16(2)26-22(18-11-13-20(27-3)14-12-18)24-25-23(26)28-15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -8.53677  SlogP: 6.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675547  Sterimol/B1: 2.0399  Sterimol/B2: 3.76029  Sterimol/B3: 4.6884
  Sterimol/B4: 7.19342  Sterimol/L: 20.3857 
 
 Surface and Volume Properties
  Accessible surface: 666.453  Positive charged surface: 395.645  Negative charged surface: 260.726  Volume: 384.875
  Hydrophobic surface: 566.278  Hydrophilic surface: 100.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.