MMsINC Database Search


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MMsINC code: MMs01795426

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C=C2CCC)cc(c1)C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-5-6-17-13-21(25)29-19-11-15(3)12-20(22(17)19)30-23(26)16(4)24-31(27,28)18-9-7-14(2)8-10-18/h7-13,16,24H,5-6H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.373 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -7.38537	SlogP: 3.67834	Reactive groups: 0

Topological Properties
Globularity: 0.0914938	Sterimol/B1: 2.31836	Sterimol/B2: 2.73501	Sterimol/B3: 6.61735
Sterimol/B4: 9.06966	Sterimol/L: 18.0451

Surface and Volume Properties
Accessible surface: 687.279	Positive charged surface: 373.807	Negative charged surface: 313.472	Volume: 405
Hydrophobic surface: 492.123	Hydrophilic surface: 195.156

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.