MMsINC Database Search


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MMsINC code: MMs01440938

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCC(=O)CC1

InChI:

InChI=1/C14H18N2O4S/c1-15(2)21(19,20)13-5-3-11(4-6-13)14(18)16-9-7-12(17)8-10-16/h3-6H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1998 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -1.58261	SlogP: 0.742	Reactive groups: 0

Topological Properties
Globularity: 0.0767099	Sterimol/B1: 2.33527	Sterimol/B2: 2.8424	Sterimol/B3: 4.98112
Sterimol/B4: 5.20838	Sterimol/L: 15.4296

Surface and Volume Properties
Accessible surface: 520.305	Positive charged surface: 343.142	Negative charged surface: 177.163	Volume: 278.5
Hydrophobic surface: 385.722	Hydrophilic surface: 134.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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.