MMsINC Database Search


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MMsINC code: MMs02663389

Type: Neutral
Formula: C₁₈H₁₃NO₃S

SMILES:

s1cccc1C(Oc1ccccc1C(=O)Nc1ccccc1)=O

InChI:

InChI=1/C18H13NO3S/c20-17(19-13-7-2-1-3-8-13)14-9-4-5-10-15(14)22-18(21)16-11-6-12-23-16/h1-12H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0068 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -5.2756	SlogP: 4.2196	Reactive groups: 0

Topological Properties
Globularity: 0.0508982	Sterimol/B1: 2.98519	Sterimol/B2: 3.48779	Sterimol/B3: 3.7851
Sterimol/B4: 9.35783	Sterimol/L: 13.9306

Surface and Volume Properties
Accessible surface: 562.904	Positive charged surface: 265.28	Negative charged surface: 297.624	Volume: 296
Hydrophobic surface: 510.724	Hydrophilic surface: 52.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.