MMsINC Database Search


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MMsINC code: MMs03562470

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C17H13NO5S/c1-22-15(19)10-18-16(20)14(24-17(18)21)9-12-7-8-13(23-12)11-5-3-2-4-6-11/h2-9H,10H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5696 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -5.53959	SlogP: 3.1559	Reactive groups: 1

Topological Properties
Globularity: 0.0354449	Sterimol/B1: 2.12804	Sterimol/B2: 4.18049	Sterimol/B3: 4.77976
Sterimol/B4: 6.20902	Sterimol/L: 18.6383

Surface and Volume Properties
Accessible surface: 570.464	Positive charged surface: 316.926	Negative charged surface: 253.538	Volume: 301.625
Hydrophobic surface: 422.403	Hydrophilic surface: 148.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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.