MMsINC Database Search


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MMsINC code: MMs02859519

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)C(O)C

InChI:

InChI=1/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.4148 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -3.22065	SlogP: 2.156	Reactive groups: 0

Topological Properties
Globularity: 0.0794355	Sterimol/B1: 2.33042	Sterimol/B2: 2.54334	Sterimol/B3: 4.36518
Sterimol/B4: 8.72122	Sterimol/L: 15.0614

Surface and Volume Properties
Accessible surface: 562.023	Positive charged surface: 363.08	Negative charged surface: 198.943	Volume: 299
Hydrophobic surface: 379.754	Hydrophilic surface: 182.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.