MMsINC Database Search


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MMsINC code: MMs02554993

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H15NO3S/c1-12-6-8-13(9-7-12)22(20,21)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8229 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -5.03657	SlogP: 3.65462	Reactive groups: 0

Topological Properties
Globularity: 0.318085	Sterimol/B1: 2.59475	Sterimol/B2: 3.5173	Sterimol/B3: 5.6549
Sterimol/B4: 7.07471	Sterimol/L: 12.7876

Surface and Volume Properties
Accessible surface: 515.317	Positive charged surface: 269.693	Negative charged surface: 236.861	Volume: 283.625
Hydrophobic surface: 395.021	Hydrophilic surface: 120.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.