MMsINC Database Search


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MMsINC code: MMs02941074

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NCC=C)c1ccc(cc1)C

InChI:

InChI=1/C15H18N2O4S/c1-3-10-16-15(19)13-8-9-14(18)17(13)22(20,21)12-6-4-11(2)5-7-12/h3-7,13H,1,8-10H2,2H3,(H,16,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8621 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.07932	SlogP: 0.97692	Reactive groups: 0

Topological Properties
Globularity: 0.0892095	Sterimol/B1: 2.56939	Sterimol/B2: 2.78033	Sterimol/B3: 5.185
Sterimol/B4: 7.85908	Sterimol/L: 15.7525

Surface and Volume Properties
Accessible surface: 552.254	Positive charged surface: 316.89	Negative charged surface: 235.364	Volume: 289
Hydrophobic surface: 386.951	Hydrophilic surface: 165.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.