MMsINC Database Search


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MMsINC code: MMs01136702

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO3S/c1-25-17-7-3-15(4-8-17)21-19-12-14-27-20(19)11-13-23(21)22(24)16-5-9-18(26-2)10-6-16/h3-10,12,14,21H,11,13H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.415 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.05212	SlogP: 4.64867	Reactive groups: 0

Topological Properties
Globularity: 0.29099	Sterimol/B1: 2.34891	Sterimol/B2: 3.92603	Sterimol/B3: 6.64267
Sterimol/B4: 10.0289	Sterimol/L: 14.1748

Surface and Volume Properties
Accessible surface: 621.274	Positive charged surface: 388.976	Negative charged surface: 232.299	Volume: 358
Hydrophobic surface: 570.604	Hydrophilic surface: 50.67

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.