MMsINC Database Search


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MMsINC code: MMs02364654

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)C(=S)OCC

InChI:

InChI=1/C16H17NO3S2/c1-2-20-16(21)14-8-10-15(11-9-14)22(18,19)17-12-13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6179 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -4.95298	SlogP: 3.1435	Reactive groups: 0

Topological Properties
Globularity: 0.0715006	Sterimol/B1: 2.22282	Sterimol/B2: 3.03726	Sterimol/B3: 4.27997
Sterimol/B4: 7.95298	Sterimol/L: 17.0774

Surface and Volume Properties
Accessible surface: 586.159	Positive charged surface: 307.461	Negative charged surface: 278.698	Volume: 304.875
Hydrophobic surface: 415.665	Hydrophilic surface: 170.494

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.