MMsINC Database Search


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MMsINC code: MMs00490676

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

S(CC(=O)Nc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H13NO3S/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0023 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -4.37211	SlogP: 3.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0139088	Sterimol/B1: 2.65463	Sterimol/B2: 2.68671	Sterimol/B3: 4.39149
Sterimol/B4: 5.28226	Sterimol/L: 16.3781

Surface and Volume Properties
Accessible surface: 510.7	Positive charged surface: 285.996	Negative charged surface: 224.704	Volume: 262.5
Hydrophobic surface: 356.447	Hydrophilic surface: 154.253

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00490677
CHEMBLOCK-ZINC00054359