MMsINC Database Search


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MMsINC code: MMs02945177

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)NCCOc1c(cc(cc1C)C)C

InChI:

InChI=1/C20H25NO3S/c1-13-10-14(2)19(15(3)11-13)24-9-8-21-20(22)17-7-6-16(25-5)12-18(17)23-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0101 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -5.24237	SlogP: 4.15116	Reactive groups: 0

Topological Properties
Globularity: 0.0279096	Sterimol/B1: 3.07732	Sterimol/B2: 3.43792	Sterimol/B3: 4.54687
Sterimol/B4: 7.073	Sterimol/L: 17.6631

Surface and Volume Properties
Accessible surface: 648.566	Positive charged surface: 417.622	Negative charged surface: 230.943	Volume: 361.625
Hydrophobic surface: 565.16	Hydrophilic surface: 83.406

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.