MMsINC Database Search


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MMsINC code: MMs01505611

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H17NO3S/c1-12-6-8-13(9-7-12)11-17-16(18)14-4-3-5-15(10-14)21(2,19)20/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7375 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.91352	SlogP: 2.59492	Reactive groups: 0

Topological Properties
Globularity: 0.05305	Sterimol/B1: 3.45731	Sterimol/B2: 3.68342	Sterimol/B3: 3.97972
Sterimol/B4: 5.06003	Sterimol/L: 17.907

Surface and Volume Properties
Accessible surface: 559.733	Positive charged surface: 295.61	Negative charged surface: 264.122	Volume: 283.875
Hydrophobic surface: 446.145	Hydrophilic surface: 113.588

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.