MMsINC Database Search


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MMsINC code: MMs01451663

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C)C(OC)=O)C

InChI:

InChI=1/C14H19NO3S/c1-10-4-6-11(7-5-10)13(16)15-12(8-9-19-3)14(17)18-2/h4-7,12H,8-9H2,1-3H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3849 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.60675	SlogP: 2.01952	Reactive groups: 0

Topological Properties
Globularity: 0.0798198	Sterimol/B1: 2.89513	Sterimol/B2: 4.24688	Sterimol/B3: 6.41071
Sterimol/B4: 6.47263	Sterimol/L: 14.3191

Surface and Volume Properties
Accessible surface: 555.847	Positive charged surface: 347.678	Negative charged surface: 208.17	Volume: 276.375
Hydrophobic surface: 455.3	Hydrophilic surface: 100.547

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.