MMsINC Database Search


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MMsINC code: MMs03949936

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S1(=O)(=O)N(CC(O)c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C15H15NO3S/c17-14-11-16(10-12-6-2-1-3-7-12)20(18,19)15-9-5-4-8-13(14)15/h1-9,14,17H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2596 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.9862	SlogP: 2.2864	Reactive groups: 0

Topological Properties
Globularity: 0.0677084	Sterimol/B1: 2.26877	Sterimol/B2: 3.97632	Sterimol/B3: 4.29137
Sterimol/B4: 4.31459	Sterimol/L: 14.9074

Surface and Volume Properties
Accessible surface: 484.347	Positive charged surface: 266.52	Negative charged surface: 217.827	Volume: 260.75
Hydrophobic surface: 385.677	Hydrophilic surface: 98.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.