MMsINC Database Search


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MMsINC code: MMs01303027

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C14H15NO3S/c1-11-3-9-14(10-4-11)19(17,18)15(2)12-5-7-13(16)8-6-12/h3-10,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7394 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.23427	SlogP: 2.52572	Reactive groups: 0

Topological Properties
Globularity: 0.120328	Sterimol/B1: 2.69513	Sterimol/B2: 3.23678	Sterimol/B3: 4.42966
Sterimol/B4: 6.27358	Sterimol/L: 14.2705

Surface and Volume Properties
Accessible surface: 484.868	Positive charged surface: 287.318	Negative charged surface: 197.55	Volume: 257.125
Hydrophobic surface: 385.608	Hydrophilic surface: 99.26

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.