MMsINC Database Search


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MMsINC code: MMs03030131

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S1CCOC1c1ccccc1OC(=O)NC

InChI:

InChI=1/C11H13NO3S/c1-12-11(13)15-9-5-3-2-4-8(9)10-14-6-7-16-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2044 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.70991	SlogP: 2.2623	Reactive groups: 0

Topological Properties
Globularity: 0.101601	Sterimol/B1: 2.31588	Sterimol/B2: 3.3591	Sterimol/B3: 4.26051
Sterimol/B4: 7.73623	Sterimol/L: 11.6869

Surface and Volume Properties
Accessible surface: 448.999	Positive charged surface: 311.486	Negative charged surface: 137.513	Volume: 217.25
Hydrophobic surface: 348.185	Hydrophilic surface: 100.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.