MMsINC Database Search


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MMsINC code: MMs00568325

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1OCC)C(C)C

InChI:

InChI=1/C20H25NO3S/c1-5-24-19-11-10-16(14(2)3)13-20(19)25(22,23)21-15(4)12-17-8-6-7-9-18(17)21/h6-11,13-15H,5,12H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6616 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -5.51533	SlogP: 4.34857	Reactive groups: 0

Topological Properties
Globularity: 0.147321	Sterimol/B1: 2.371	Sterimol/B2: 2.60312	Sterimol/B3: 5.21345
Sterimol/B4: 10.5092	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 596.342	Positive charged surface: 372.089	Negative charged surface: 224.253	Volume: 350.75
Hydrophobic surface: 474.988	Hydrophilic surface: 121.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.