MMsINC Database Search


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MMsINC code: MMs01402811

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1cccc1CNC(=O)COC(=O)c1ccccc1

InChI:

InChI=1/C14H13NO3S/c16-13(15-9-12-7-4-8-19-12)10-18-14(17)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5264 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.51375	SlogP: 2.4877	Reactive groups: 0

Topological Properties
Globularity: 0.0205623	Sterimol/B1: 3.31121	Sterimol/B2: 3.41837	Sterimol/B3: 3.89551
Sterimol/B4: 4.49499	Sterimol/L: 18.1923

Surface and Volume Properties
Accessible surface: 531.01	Positive charged surface: 277.988	Negative charged surface: 253.022	Volume: 254.5
Hydrophobic surface: 433.099	Hydrophilic surface: 97.911

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.