MMsINC Database Search


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MMsINC code: MMs02354158

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)NCC=C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C13H18N2O4S/c1-10(2)8-9-14-13(16)15-20(17,18)12-6-4-11(19-3)5-7-12/h4-8H,9H2,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.5655 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.85869	SlogP: 1.6493	Reactive groups: 0

Topological Properties
Globularity: 0.0797166	Sterimol/B1: 3.08539	Sterimol/B2: 3.56882	Sterimol/B3: 4.04063
Sterimol/B4: 7.87199	Sterimol/L: 15.0975

Surface and Volume Properties
Accessible surface: 547.664	Positive charged surface: 348.649	Negative charged surface: 199.015	Volume: 270
Hydrophobic surface: 393.72	Hydrophilic surface: 153.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.