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ASINEX-ZINC01366579

 MMsINC code: MMs00249095
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c(C)c(nc1NC(=O)c1ccc(cc1)C)-c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C23H23N3O2S/c1-4-20(27)26-12-11-17-13-18(9-10-19(17)26)21-15(3)29-23(24-21)25-22(28)16-7-5-14(2)6-8-16/h5-10,13H,4,11-12H2,1-3H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=114.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.49783  SlogP: 4.97831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020277  Sterimol/B1: 2.25751  Sterimol/B2: 4.76326  Sterimol/B3: 4.82829
  Sterimol/B4: 5.79531  Sterimol/L: 21.9785 
 
 Surface and Volume Properties
  Accessible surface: 689.871  Positive charged surface: 422.625  Negative charged surface: 267.247  Volume: 387.375
  Hydrophobic surface: 572.836  Hydrophilic surface: 117.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.