MMsINC Database Search


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MMsINC code: MMs00133453

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(C(CC)C(OCC)=O)c1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C17H21NO3S/c1-5-15(17(19)21-6-2)22-16-9-11(3)18-14-8-7-12(20-4)10-13(14)16/h7-10,15H,5-6H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4726 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.62295	SlogP: 3.98562	Reactive groups: 0

Topological Properties
Globularity: 0.115541	Sterimol/B1: 2.40484	Sterimol/B2: 2.85379	Sterimol/B3: 5.45478
Sterimol/B4: 9.31711	Sterimol/L: 15.9447

Surface and Volume Properties
Accessible surface: 590.384	Positive charged surface: 393.909	Negative charged surface: 190.236	Volume: 311.875
Hydrophobic surface: 474.429	Hydrophilic surface: 115.955

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.