MMsINC Database Search


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MMsINC code: MMs01945148

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H25NO4S/c1-13-6-7-17(10-14(13)2)26(22,23)21-9-8-16-11-19(24-4)20(25-5)12-18(16)15(21)3/h6-7,10-12,15H,8-9H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.161 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.62602	SlogP: 3.72411	Reactive groups: 0

Topological Properties
Globularity: 0.0487573	Sterimol/B1: 2.50311	Sterimol/B2: 4.45649	Sterimol/B3: 5.28666
Sterimol/B4: 5.55051	Sterimol/L: 17.7977

Surface and Volume Properties
Accessible surface: 621.788	Positive charged surface: 422.473	Negative charged surface: 199.315	Volume: 357.875
Hydrophobic surface: 532.201	Hydrophilic surface: 89.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.