MMsINC Database Search


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MMsINC code: MMs03865228

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(CC(=O)Nc1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO3S/c1-12-4-8-16(9-5-12)22(20,21)11-17(19)18-15-7-6-13(2)14(3)10-15/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3389 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.94376	SlogP: 3.02426	Reactive groups: 0

Topological Properties
Globularity: 0.0304411	Sterimol/B1: 2.88777	Sterimol/B2: 3.57967	Sterimol/B3: 4.23621
Sterimol/B4: 4.99354	Sterimol/L: 18.7333

Surface and Volume Properties
Accessible surface: 579.408	Positive charged surface: 325.872	Negative charged surface: 253.536	Volume: 298.125
Hydrophobic surface: 484.955	Hydrophilic surface: 94.453

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.