MMsINC Database Search


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MMsINC code: MMs01450728

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

s1c(C)c(cc1C(Oc1ccc(NC(=O)c2ccccc2OC)cc1)=O)CCC

InChI:

InChI=1/C23H23NO4S/c1-4-7-16-14-21(29-15(16)2)23(26)28-18-12-10-17(11-13-18)24-22(25)19-8-5-6-9-20(19)27-3/h5-6,8-14H,4,7H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.923 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.83028	SlogP: 5.48909	Reactive groups: 0

Topological Properties
Globularity: 0.0426475	Sterimol/B1: 2.21822	Sterimol/B2: 4.894	Sterimol/B3: 4.98518
Sterimol/B4: 6.44647	Sterimol/L: 22.3651

Surface and Volume Properties
Accessible surface: 725.639	Positive charged surface: 442.733	Negative charged surface: 282.906	Volume: 389.75
Hydrophobic surface: 632.391	Hydrophilic surface: 93.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.