MMsINC Database Search


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MMsINC code: MMs00450071

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(CCC(NC(=O)NCc1ccccc1OC)C(OC)=O)C

InChI:

InChI=1/C15H22N2O4S/c1-20-13-7-5-4-6-11(13)10-16-15(19)17-12(8-9-22-3)14(18)21-2/h4-7,12H,8-10H2,1-3H3,(H2,16,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9035 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -3.02443	SlogP: 2.0555	Reactive groups: 1

Topological Properties
Globularity: 0.0524187	Sterimol/B1: 2.65888	Sterimol/B2: 3.94665	Sterimol/B3: 4.45107
Sterimol/B4: 8.34365	Sterimol/L: 15.675

Surface and Volume Properties
Accessible surface: 634.37	Positive charged surface: 442.847	Negative charged surface: 191.523	Volume: 312.125
Hydrophobic surface: 501.229	Hydrophilic surface: 133.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.