MMsINC Database Search


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MMsINC code: MMs02212835

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C15H15NO3S/c1-19-14-4-2-3-13(11-14)6-5-12-7-9-15(10-8-12)20(16,17)18/h2-11H,1H3,(H2,16,17,18)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6678 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -4.53605	SlogP: 2.513	Reactive groups: 0

Topological Properties
Globularity: 0.0152762	Sterimol/B1: 2.43838	Sterimol/B2: 2.9347	Sterimol/B3: 3.0673
Sterimol/B4: 5.46707	Sterimol/L: 17.4967

Surface and Volume Properties
Accessible surface: 526.513	Positive charged surface: 289.145	Negative charged surface: 237.368	Volume: 267.75
Hydrophobic surface: 385.38	Hydrophilic surface: 141.133

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

MMs02212836
NCID-ZINC00003023