MMsINC Database Search


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MMsINC code: MMs02846993

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S(CCOC(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C14H13NO2S/c16-14(12-5-4-8-15-11-12)17-9-10-18-13-6-2-1-3-7-13/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0153 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.32421	SlogP: 3.0307	Reactive groups: 0

Topological Properties
Globularity: 0.00514	Sterimol/B1: 2.37338	Sterimol/B2: 2.37724	Sterimol/B3: 3.06064
Sterimol/B4: 5.12095	Sterimol/L: 17.3839

Surface and Volume Properties
Accessible surface: 505.051	Positive charged surface: 304.907	Negative charged surface: 200.144	Volume: 248.125
Hydrophobic surface: 415.703	Hydrophilic surface: 89.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.