MMsINC Database Search


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MMsINC code: MMs01426856

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

S1(=O)(=O)N(CC(=O)c2cc(ccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15NO4S/c1-11-7-8-12(2)14(9-11)15(19)10-18-17(20)13-5-3-4-6-16(13)23(18,21)22/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0553 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.87356	SlogP: 2.33084	Reactive groups: 0

Topological Properties
Globularity: 0.0705803	Sterimol/B1: 2.23827	Sterimol/B2: 3.94841	Sterimol/B3: 4.13095
Sterimol/B4: 7.26335	Sterimol/L: 16.3175

Surface and Volume Properties
Accessible surface: 539.004	Positive charged surface: 276.828	Negative charged surface: 262.176	Volume: 291.5
Hydrophobic surface: 423.968	Hydrophilic surface: 115.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.