MMsINC Database Search


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MMsINC code: MMs02657457

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

s1ccc(OC(C(OCC)=O)C)c1-c1ccncc1

InChI:

InChI=1/C14H15NO3S/c1-3-17-14(16)10(2)18-12-6-9-19-13(12)11-4-7-15-8-5-11/h4-10H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2795 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.28864	SlogP: 3.1405	Reactive groups: 0

Topological Properties
Globularity: 0.0617671	Sterimol/B1: 2.46676	Sterimol/B2: 4.31556	Sterimol/B3: 4.38927
Sterimol/B4: 6.65798	Sterimol/L: 15.325

Surface and Volume Properties
Accessible surface: 509.944	Positive charged surface: 321.709	Negative charged surface: 188.235	Volume: 260
Hydrophobic surface: 419.776	Hydrophilic surface: 90.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.