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CHEMDIV-ZINC04759980

 MMsINC code: MMs00947980
Type: Neutral
Formula: C21H26N2O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NC(CC)C
InChI:   InChI=1/C21H26N2O4S/c1-6-12(2)22-20(24)18-13-10-15(26-4)16(27-5)11-14(13)21(25)23(3)19(18)17-8-7-9-28-17/h7-12,18-19H,6H2,1-5H3,(H,22,24)/t12-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.18754  SlogP: 3.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412999  Sterimol/B1: 3.60166  Sterimol/B2: 4.69886  Sterimol/B3: 6.26944
  Sterimol/B4: 7.40437  Sterimol/L: 13.9147 
 
 Surface and Volume Properties
  Accessible surface: 649.964  Positive charged surface: 468.571  Negative charged surface: 181.393  Volume: 384.875
  Hydrophobic surface: 553.565  Hydrophilic surface: 96.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.