MMsINC Database Search


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MMsINC code: MMs02573840

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1c(cc(C(O)=O)c1NC(=O)C)-c1ccccc1

InChI:

InChI=1/C13H11NO3S/c1-8(15)14-12-10(13(16)17)7-11(18-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6959 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.92392	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.00445233	Sterimol/B1: 2.17687	Sterimol/B2: 2.51198	Sterimol/B3: 2.62194
Sterimol/B4: 7.57058	Sterimol/L: 14.488

Surface and Volume Properties
Accessible surface: 461.21	Positive charged surface: 240.222	Negative charged surface: 220.988	Volume: 234.125
Hydrophobic surface: 328.27	Hydrophilic surface: 132.94

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

MMs02573841
OTAVA-ZINC01965150