MMsINC Database Search


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MMsINC code: MMs01594654

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

s1c2CCC(Cc2cc1C(OCC(=O)N(Cc1ccccc1OC)C)=O)C

InChI:

InChI=1/C21H25NO4S/c1-14-8-9-18-16(10-14)11-19(27-18)21(24)26-13-20(23)22(2)12-15-6-4-5-7-17(15)25-3/h4-7,11,14H,8-10,12-13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4381 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -5.06217	SlogP: 3.96324	Reactive groups: 0

Topological Properties
Globularity: 0.0388255	Sterimol/B1: 2.65915	Sterimol/B2: 4.22943	Sterimol/B3: 4.912
Sterimol/B4: 5.69449	Sterimol/L: 20.5165

Surface and Volume Properties
Accessible surface: 680.458	Positive charged surface: 470.875	Negative charged surface: 209.583	Volume: 372.875
Hydrophobic surface: 581.948	Hydrophilic surface: 98.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.