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IFLAB-ZINC04569385

 MMsINC code: MMs02059747
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H26N2O3S/c1-15-12-16(2)20(17(3)13-15)27(25,26)23-11-7-10-19(23)14-22-21(24)18-8-5-4-6-9-18/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.58615  SlogP: 3.19496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236675  Sterimol/B1: 2.46331  Sterimol/B2: 4.12955  Sterimol/B3: 5.34699
  Sterimol/B4: 7.96566  Sterimol/L: 14.5105 
 
 Surface and Volume Properties
  Accessible surface: 549.643  Positive charged surface: 343.291  Negative charged surface: 206.352  Volume: 365.25
  Hydrophobic surface: 476.823  Hydrophilic surface: 72.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.