MMsINC Database Search


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MMsINC code: MMs00833531

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-13-4-7-16(8-5-13)19-18(20)10-11-23(21,22)17-9-6-14(2)15(3)12-17/h4-9,12H,10-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7947 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.82568	SlogP: 3.41436	Reactive groups: 0

Topological Properties
Globularity: 0.0491296	Sterimol/B1: 2.47356	Sterimol/B2: 3.66267	Sterimol/B3: 4.2238
Sterimol/B4: 6.8655	Sterimol/L: 18.9166

Surface and Volume Properties
Accessible surface: 608.43	Positive charged surface: 349.483	Negative charged surface: 258.947	Volume: 320.125
Hydrophobic surface: 508.697	Hydrophilic surface: 99.733

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.