MMsINC Database Search


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MMsINC code: MMs01324560

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

S(C)c1ncccc1C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C15H13NO3S/c1-20-14-12(8-5-9-16-14)15(18)19-10-13(17)11-6-3-2-4-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1984 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -3.94038	SlogP: 2.8432	Reactive groups: 0

Topological Properties
Globularity: 0.00508376	Sterimol/B1: 2.37489	Sterimol/B2: 2.37522	Sterimol/B3: 2.56573
Sterimol/B4: 7.43637	Sterimol/L: 16.265

Surface and Volume Properties
Accessible surface: 518.365	Positive charged surface: 305.086	Negative charged surface: 213.279	Volume: 266.75
Hydrophobic surface: 416.103	Hydrophilic surface: 102.262

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.