MMsINC Database Search


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MMsINC code: MMs02652308

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO2S/c1-12-4-8-14(9-5-12)16(3)19(17,18)15-10-6-13(2)7-11-15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2743 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -4.07014	SlogP: 3.12854	Reactive groups: 0

Topological Properties
Globularity: 0.107295	Sterimol/B1: 2.51631	Sterimol/B2: 3.4272	Sterimol/B3: 4.24129
Sterimol/B4: 6.89169	Sterimol/L: 14.6178

Surface and Volume Properties
Accessible surface: 506.253	Positive charged surface: 303.347	Negative charged surface: 202.905	Volume: 266.625
Hydrophobic surface: 457.276	Hydrophilic surface: 48.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.