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CHEMDIV-ZINC06730240

 MMsINC code: MMs01003576
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CCCC)c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C23H30N2O3S/c1-4-6-14-24(17-19-10-8-7-9-11-19)29(27,28)21-12-13-22-20(16-21)15-18(3)25(22)23(26)5-2/h7-13,16,18H,4-6,14-15,17H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.92685  SlogP: 4.63157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828428  Sterimol/B1: 2.50379  Sterimol/B2: 2.55566  Sterimol/B3: 5.8527
  Sterimol/B4: 10.015  Sterimol/L: 17.3648 
 
 Surface and Volume Properties
  Accessible surface: 684.142  Positive charged surface: 430.719  Negative charged surface: 253.422  Volume: 408.25
  Hydrophobic surface: 543.21  Hydrophilic surface: 140.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.