MMsINC Database Search


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MMsINC code: MMs01782585

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C=C(c2cc1)CC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-4-6-20(24-31(27,28)18-10-7-15(3)8-11-18)23(26)29-17-9-12-19-16(5-2)13-22(25)30-21(19)14-17/h7-14,20,24H,4-6H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6138 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -7.11322	SlogP: 3.76002	Reactive groups: 0

Topological Properties
Globularity: 0.0695173	Sterimol/B1: 2.37903	Sterimol/B2: 2.47396	Sterimol/B3: 6.93883
Sterimol/B4: 9.21128	Sterimol/L: 19.3642

Surface and Volume Properties
Accessible surface: 720.28	Positive charged surface: 412.781	Negative charged surface: 307.499	Volume: 409.375
Hydrophobic surface: 513.581	Hydrophilic surface: 206.699

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.