MMsINC Database Search


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MMsINC code: MMs01375424

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)c(O)ccc2)\C=C\c1ccccc1

InChI:

InChI=1/C18H15NO3S/c20-18-11-5-8-15-16(18)9-4-10-17(15)19-23(21,22)13-12-14-6-2-1-3-7-14/h1-13,19-20H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5857 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -4.77926	SlogP: 3.958	Reactive groups: 0

Topological Properties
Globularity: 0.194041	Sterimol/B1: 2.32554	Sterimol/B2: 4.38581	Sterimol/B3: 5.34619
Sterimol/B4: 7.338	Sterimol/L: 14.8008

Surface and Volume Properties
Accessible surface: 553.52	Positive charged surface: 268.129	Negative charged surface: 276.54	Volume: 294.5
Hydrophobic surface: 431.056	Hydrophilic surface: 122.464

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.