MMsINC Database Search


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MMsINC code: MMs00141583

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1occc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H18N2O4S/c1-11-5-7-14(8-6-11)22(19,20)17-12(2)15(18)16-10-13-4-3-9-21-13/h3-9,12,17H,10H2,1-2H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4085 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.71603	SlogP: 1.83762	Reactive groups: 0

Topological Properties
Globularity: 0.0983047	Sterimol/B1: 2.12567	Sterimol/B2: 3.47191	Sterimol/B3: 3.79664
Sterimol/B4: 8.17448	Sterimol/L: 15.5816

Surface and Volume Properties
Accessible surface: 574.11	Positive charged surface: 301.907	Negative charged surface: 272.203	Volume: 293.375
Hydrophobic surface: 423.344	Hydrophilic surface: 150.766

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.