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CHEMDIV-ZINC06818729

 MMsINC code: MMs01042241
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCC1C)C)c1cc2c(N(C)C(=O)C2(C)C)cc1
InChI:   InChI=1/C21H31N3O4S/c1-14-8-6-7-9-17(14)22-19(25)13-23(4)29(27,28)15-10-11-18-16(12-15)21(2,3)20(26)24(18)5/h10-12,14,17H,6-9,13H2,1-5H3,(H,22,25)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -3.82743  SlogP: 2.256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185022  Sterimol/B1: 2.92232  Sterimol/B2: 3.22064  Sterimol/B3: 5.71965
  Sterimol/B4: 9.00984  Sterimol/L: 15.6088 
 
 Surface and Volume Properties
  Accessible surface: 638.729  Positive charged surface: 447.569  Negative charged surface: 191.16  Volume: 401.25
  Hydrophobic surface: 491.581  Hydrophilic surface: 147.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.