MMsINC Database Search


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MMsINC code: MMs00472723

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(CCC(NC(=O)NCc1cc(OC)ccc1)C(OC)=O)C

InChI:

InChI=1/C15H22N2O4S/c1-20-12-6-4-5-11(9-12)10-16-15(19)17-13(7-8-22-3)14(18)21-2/h4-6,9,13H,7-8,10H2,1-3H3,(H2,16,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7319 kcal/mol

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

Topological Properties
Globularity: 0.0592435	Sterimol/B1: 2.16514	Sterimol/B2: 5.36758	Sterimol/B3: 5.45653
Sterimol/B4: 7.22022	Sterimol/L: 16.29

Surface and Volume Properties
Accessible surface: 635.369	Positive charged surface: 442.721	Negative charged surface: 192.648	Volume: 314.375
Hydrophobic surface: 491.006	Hydrophilic surface: 144.363

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.