MMsINC Database Search


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MMsINC code: MMs02436269

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S=C(Oc1ccc(cc1)C(OC)=O)N(C)C

InChI:

InChI=1/C11H13NO3S/c1-12(2)11(16)15-9-6-4-8(5-7-9)10(13)14-3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4123 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -3.3199	SlogP: 1.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0522975	Sterimol/B1: 2.52279	Sterimol/B2: 2.75821	Sterimol/B3: 4.39683
Sterimol/B4: 4.86236	Sterimol/L: 14.9911

Surface and Volume Properties
Accessible surface: 463.799	Positive charged surface: 338.989	Negative charged surface: 124.81	Volume: 224.75
Hydrophobic surface: 374.403	Hydrophilic surface: 89.396

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.