MMsINC Database Search


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MMsINC code: MMs02175298

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1cc(c2c1cccc2)CNC(=O)\C=C/C(O)=O

InChI:

InChI=1/C13H11NO3S/c15-12(5-6-13(16)17)14-7-9-8-18-11-4-2-1-3-10(9)11/h1-6,8H,7H2,(H,14,15)(H,16,17)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0065 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.5331	SlogP: 2.4247	Reactive groups: 0

Topological Properties
Globularity: 0.0696793	Sterimol/B1: 2.53814	Sterimol/B2: 2.95352	Sterimol/B3: 3.91226
Sterimol/B4: 7.01324	Sterimol/L: 14.8556

Surface and Volume Properties
Accessible surface: 471.833	Positive charged surface: 237.211	Negative charged surface: 230.692	Volume: 236.25
Hydrophobic surface: 341.283	Hydrophilic surface: 130.55

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: no related molecules available.