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ASINEX-ZINC00863236

 MMsINC code: MMs00198333
Type: Neutral
Formula: C20H24N4O5S
SMILES:   S(C(C(=O)C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C20H24N4O5S/c1-11-7-5-6-8-15(11)29-10-14(26)9-24-16-17(23(4)19(28)22-18(16)27)21-20(24)30-13(3)12(2)25/h5-8,13-14,26H,9-10H2,1-4H3,(H,22,27,28)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.501 g/mol  logS: -4.88603  SlogP: 2.26702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896019  Sterimol/B1: 2.07885  Sterimol/B2: 6.60438  Sterimol/B3: 6.92625
  Sterimol/B4: 6.9713  Sterimol/L: 17.2429 
 
 Surface and Volume Properties
  Accessible surface: 699.063  Positive charged surface: 445.815  Negative charged surface: 253.248  Volume: 392
  Hydrophobic surface: 475.342  Hydrophilic surface: 223.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.