MMsINC Database Search


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MMsINC code: MMs03949950

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S1(=O)(=O)NC(Cc2ccccc2)C(O)c2c1cccc2

InChI:

InChI=1/C15H15NO3S/c17-15-12-8-4-5-9-14(12)20(18,19)16-13(15)10-11-6-2-1-3-7-11/h1-9,13,15-17H,10H2/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4609 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.97209	SlogP: 1.71867	Reactive groups: 0

Topological Properties
Globularity: 0.167431	Sterimol/B1: 3.50189	Sterimol/B2: 3.63953	Sterimol/B3: 4.65833
Sterimol/B4: 6.00124	Sterimol/L: 12.6087

Surface and Volume Properties
Accessible surface: 463.751	Positive charged surface: 250.003	Negative charged surface: 213.748	Volume: 258.375
Hydrophobic surface: 329.644	Hydrophilic surface: 134.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.