MMsINC Database Search


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MMsINC code: MMs01796942

Type: Neutral
Formula: C₂₄H₂₇NO₆S

SMILES:

S(=O)(=O)(NC(C(C)C)C(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc(
cc1)C

InChI:

InChI=1/C24H27NO6S/c1-13(2)22(25-32(28,29)18-9-7-14(3)8-10-18)24(27)31-20-12-15(4)11-19-21(20)16(5)17(6)23(26)30-19/h7-13,22,25H,1-6H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.247 kcal/mol

Physical Properties
Molecular Weight: 457.547 g/mol	logS: -6.77542	SlogP: 3.92434	Reactive groups: 0

Topological Properties
Globularity: 0.253992	Sterimol/B1: 3.64826	Sterimol/B2: 3.93816	Sterimol/B3: 5.11863
Sterimol/B4: 10.5518	Sterimol/L: 14.2699

Surface and Volume Properties
Accessible surface: 637.968	Positive charged surface: 359.774	Negative charged surface: 278.194	Volume: 420.875
Hydrophobic surface: 461.807	Hydrophilic surface: 176.161

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.