MMsINC Database Search


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MMsINC code: MMs01683157

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(cc1)C(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO3S/c1-4-16(3)17-7-9-18(10-8-17)21-20(22)13-14-25(23,24)19-11-5-15(2)6-12-19/h5-12,16H,4,13-14H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6452 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -5.89742	SlogP: 4.31102	Reactive groups: 0

Topological Properties
Globularity: 0.0361911	Sterimol/B1: 2.97009	Sterimol/B2: 3.48475	Sterimol/B3: 4.42955
Sterimol/B4: 5.64417	Sterimol/L: 21.4565

Surface and Volume Properties
Accessible surface: 658.863	Positive charged surface: 395.385	Negative charged surface: 263.478	Volume: 353.75
Hydrophobic surface: 519.738	Hydrophilic surface: 139.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.