MMsINC Database Search


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MMsINC code: MMs03906880

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1OCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H25NO3S/c1-4-23-19-8-6-5-7-17(19)13-14-20-24(21,22)18-11-9-16(10-12-18)15(2)3/h5-12,15,20H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1951 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -4.93418	SlogP: 3.72967	Reactive groups: 0

Topological Properties
Globularity: 0.122714	Sterimol/B1: 2.29298	Sterimol/B2: 3.70688	Sterimol/B3: 6.04765
Sterimol/B4: 7.73293	Sterimol/L: 16.0629

Surface and Volume Properties
Accessible surface: 637.106	Positive charged surface: 394.932	Negative charged surface: 242.174	Volume: 343.625
Hydrophobic surface: 494.175	Hydrophilic surface: 142.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.