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CHEMDIV-ZINC02403940

 MMsINC code: MMs00875135
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2N=C(SCC(=O)Nc3cc(ccc3OC)C)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O3S2/c1-6-23-19(25)17-12(3)13(4)28-18(17)22-20(23)27-10-16(24)21-14-9-11(2)7-8-15(14)26-5/h7-9H,6,10H2,1-5H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -6.42011  SlogP: 4.51706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197248  Sterimol/B1: 2.51481  Sterimol/B2: 2.97321  Sterimol/B3: 3.39328
  Sterimol/B4: 9.99424  Sterimol/L: 18.92 
 
 Surface and Volume Properties
  Accessible surface: 697.221  Positive charged surface: 450.767  Negative charged surface: 246.455  Volume: 385
  Hydrophobic surface: 579.408  Hydrophilic surface: 117.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.