MMsINC Database Search


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MMsINC code: MMs01607404

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C19H21NO4S/c1-2-23-15-9-7-14(8-10-15)20-18(21)12-24-19(22)17-11-13-5-3-4-6-16(13)25-17/h7-11H,2-6,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5795 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -5.03611	SlogP: 3.82104	Reactive groups: 0

Topological Properties
Globularity: 0.0124388	Sterimol/B1: 2.65345	Sterimol/B2: 2.97054	Sterimol/B3: 3.13392
Sterimol/B4: 6.31213	Sterimol/L: 22.4042

Surface and Volume Properties
Accessible surface: 656.02	Positive charged surface: 431.52	Negative charged surface: 224.5	Volume: 335.625
Hydrophobic surface: 536.888	Hydrophilic surface: 119.132

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.