MMsINC Database Search


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MMsINC code: MMs01575663

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S(C(C(=O)N)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C11H13NO3S/c1-7(11(12)13)16-8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5H2,1H3,(H2,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.531 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -3.26165	SlogP: 1.4237	Reactive groups: 0

Topological Properties
Globularity: 0.0581693	Sterimol/B1: 2.46402	Sterimol/B2: 2.89833	Sterimol/B3: 4.18128
Sterimol/B4: 4.8502	Sterimol/L: 13.4632

Surface and Volume Properties
Accessible surface: 433.953	Positive charged surface: 286.669	Negative charged surface: 147.284	Volume: 214
Hydrophobic surface: 273.566	Hydrophilic surface: 160.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.