MMsINC Database Search


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MMsINC code: MMs01717867

Type: Neutral
Formula: C₁₈H₁₃NO₂S

SMILES:

S(c1ncccc1C(Oc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C18H13NO2S/c20-18(21-14-8-3-1-4-9-14)16-12-7-13-19-17(16)22-15-10-5-2-6-11-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7187 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -5.39732	SlogP: 4.452	Reactive groups: 0

Topological Properties
Globularity: 0.0781709	Sterimol/B1: 2.15675	Sterimol/B2: 3.53552	Sterimol/B3: 3.84453
Sterimol/B4: 7.49257	Sterimol/L: 16.5056

Surface and Volume Properties
Accessible surface: 557.442	Positive charged surface: 318.666	Negative charged surface: 238.776	Volume: 290
Hydrophobic surface: 508.005	Hydrophilic surface: 49.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.