MMsINC Database Search


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MMsINC code: MMs02687425

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C18H16N2O3S/c1-14-5-2-3-7-18(14)23-16-8-10-17(11-9-16)24(21,22)20-15-6-4-12-19-13-15/h2-13,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4761 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -3.73176	SlogP: 3.98312	Reactive groups: 0

Topological Properties
Globularity: 0.102392	Sterimol/B1: 2.43587	Sterimol/B2: 3.31907	Sterimol/B3: 4.62348
Sterimol/B4: 7.2882	Sterimol/L: 15.1151

Surface and Volume Properties
Accessible surface: 570.695	Positive charged surface: 336.134	Negative charged surface: 234.561	Volume: 308.5
Hydrophobic surface: 473.254	Hydrophilic surface: 97.441

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.