MMsINC Database Search


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MMsINC code: MMs02951103

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

S(C)c1ccc(S(=O)(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C15H17NO3S2/c1-19-15-6-4-3-5-12(15)11-16-21(17,18)14-9-7-13(20-2)8-10-14/h3-10,16H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3708 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -4.06254	SlogP: 3.162	Reactive groups: 0

Topological Properties
Globularity: 0.138381	Sterimol/B1: 2.09215	Sterimol/B2: 4.14028	Sterimol/B3: 4.41028
Sterimol/B4: 8.00679	Sterimol/L: 15.8595

Surface and Volume Properties
Accessible surface: 560.908	Positive charged surface: 313.148	Negative charged surface: 247.759	Volume: 290.375
Hydrophobic surface: 433.725	Hydrophilic surface: 127.183

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.