MMsINC Database Search


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MMsINC code: MMs01236251

Type: Neutral
Formula: C₂₁H₂₀O₃S

SMILES:

S(C(CC(=O)c1ccccc1)c1ccc(OC)cc1)Cc1occc1

InChI:

InChI=1/C21H20O3S/c1-23-18-11-9-17(10-12-18)21(25-15-19-8-5-13-24-19)14-20(22)16-6-3-2-4-7-16/h2-13,21H,14-15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6611 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -5.90134	SlogP: 5.8976	Reactive groups: 0

Topological Properties
Globularity: 0.102644	Sterimol/B1: 2.19242	Sterimol/B2: 2.5589	Sterimol/B3: 5.2387
Sterimol/B4: 12.2616	Sterimol/L: 15.679

Surface and Volume Properties
Accessible surface: 641.666	Positive charged surface: 374.3	Negative charged surface: 267.366	Volume: 344.25
Hydrophobic surface: 572.809	Hydrophilic surface: 68.857

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.