MMsINC Database Search


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MMsINC code: MMs00089044

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(n1cc(c2c1cccc2)C(=O)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3S/c1-3-18(20)16-12-19(17-7-5-4-6-15(16)17)23(21,22)14-10-8-13(2)9-11-14/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1276 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.6037	SlogP: 3.77942	Reactive groups: 0

Topological Properties
Globularity: 0.108552	Sterimol/B1: 2.69672	Sterimol/B2: 3.05769	Sterimol/B3: 5.64651
Sterimol/B4: 7.71345	Sterimol/L: 15.7159

Surface and Volume Properties
Accessible surface: 555.615	Positive charged surface: 285.951	Negative charged surface: 264.1	Volume: 304.125
Hydrophobic surface: 441.408	Hydrophilic surface: 114.207

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.