MMsINC Database Search


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MMsINC code: MMs02728589

Type: Neutral
Formula: C₂₄H₂₃NO₃S

SMILES:

S1CCN(C(=O)Cc2ccc(OC)cc2)C1c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C24H23NO3S/c1-27-20-12-10-18(11-13-20)16-23(26)25-14-15-29-24(25)19-6-5-9-22(17-19)28-21-7-3-2-4-8-21/h2-13,17,24H,14-16H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.664 kcal/mol

Physical Properties
Molecular Weight: 405.518 g/mol	logS: -6.10893	SlogP: 5.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0679446	Sterimol/B1: 2.50666	Sterimol/B2: 3.03195	Sterimol/B3: 4.78165
Sterimol/B4: 11.3238	Sterimol/L: 18.1999

Surface and Volume Properties
Accessible surface: 696.403	Positive charged surface: 441.232	Negative charged surface: 255.171	Volume: 393.625
Hydrophobic surface: 627.651	Hydrophilic surface: 68.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.