MMsINC Database Search


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MMsINC code: MMs03194344

Type: Neutral
Formula: C₁₉H₁₇NO₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)N(CC)C1=S

InChI:

InChI=1/C19H17NO4S2/c1-3-20-17(21)16(26-19(20)25)11-14-9-10-15(24-14)12-5-7-13(8-6-12)18(22)23-4-2/h5-11H,3-4H2,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7339 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -7.42085	SlogP: 4.3444	Reactive groups: 0

Topological Properties
Globularity: 0.0190841	Sterimol/B1: 2.14722	Sterimol/B2: 2.50528	Sterimol/B3: 4.46717
Sterimol/B4: 9.15411	Sterimol/L: 19.9073

Surface and Volume Properties
Accessible surface: 647.964	Positive charged surface: 346.451	Negative charged surface: 301.513	Volume: 348.125
Hydrophobic surface: 437.757	Hydrophilic surface: 210.207

Pharmacophoric Properties
Hydrogen bond donors: 0	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.