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CHEMDIV-ZINC04901758

 MMsINC code: MMs00962272
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N(C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C21H27N3O3S/c1-16-10-12-19(13-11-16)24(28(26,27)20-9-6-14-22-15-20)17(2)21(25)23-18-7-4-3-5-8-18/h6,9-15,17-18H,3-5,7-8H2,1-2H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.309  SlogP: 3.42272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246417  Sterimol/B1: 2.40348  Sterimol/B2: 2.82196  Sterimol/B3: 6.52853
  Sterimol/B4: 10.7161  Sterimol/L: 14.3528 
 
 Surface and Volume Properties
  Accessible surface: 651.815  Positive charged surface: 431.906  Negative charged surface: 219.91  Volume: 384.75
  Hydrophobic surface: 550.315  Hydrophilic surface: 101.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.