MMsINC Database Search


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MMsINC code: MMs03730244

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

s1c(ccc1C)C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO3S/c1-3-24-16-10-8-15(9-11-16)19(18-12-7-14(2)25-18)21-13-5-4-6-17(21)20(22)23/h7-12,17,19H,3-6,13H2,1-2H3,(H,22,23)/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.961 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -4.27187	SlogP: 4.57922	Reactive groups: 0

Topological Properties
Globularity: 0.269606	Sterimol/B1: 4.42429	Sterimol/B2: 4.91686	Sterimol/B3: 6.28939
Sterimol/B4: 6.69593	Sterimol/L: 13.953

Surface and Volume Properties
Accessible surface: 609.265	Positive charged surface: 399.228	Negative charged surface: 210.036	Volume: 347.875
Hydrophobic surface: 506.321	Hydrophilic surface: 102.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.