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COMGENEX-ZINC05100277

 MMsINC code: MMs01175598
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1OC)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H20N4O3S/c1-12-8-10-14(11-9-12)19-23-24-20(28-19)22-17(25)13(2)21-18(26)15-6-4-5-7-16(15)27-3/h4-11,13H,1-3H3,(H,21,26)(H,22,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -7.00282  SlogP: 3.27912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171235  Sterimol/B1: 3.21936  Sterimol/B2: 4.29516  Sterimol/B3: 4.56346
  Sterimol/B4: 5.10461  Sterimol/L: 22.1908 
 
 Surface and Volume Properties
  Accessible surface: 688.062  Positive charged surface: 398.068  Negative charged surface: 289.995  Volume: 366.75
  Hydrophobic surface: 541.41  Hydrophilic surface: 146.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.