MMsINC Database Search


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MMsINC code: MMs01291749

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(=O)(=O)(NCC(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO3S/c1-12-7-9-14(10-8-12)20(18,19)16-11-15(17)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7325 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.79603	SlogP: 2.15622	Reactive groups: 0

Topological Properties
Globularity: 0.0693163	Sterimol/B1: 2.44696	Sterimol/B2: 2.56319	Sterimol/B3: 4.8363
Sterimol/B4: 7.47156	Sterimol/L: 15.4552

Surface and Volume Properties
Accessible surface: 515.719	Positive charged surface: 260.251	Negative charged surface: 255.468	Volume: 266.25
Hydrophobic surface: 399.461	Hydrophilic surface: 116.258

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.