MMsINC Database Search


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MMsINC code: MMs00896272

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C14H16N2O4S/c1-9-4-6-16(7-5-9)21(19,20)10-2-3-12-11(8-10)13(17)14(18)15-12/h2-3,8-9H,4-7H2,1H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3255 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.22365	SlogP: 1.242	Reactive groups: 0

Topological Properties
Globularity: 0.0722659	Sterimol/B1: 2.55142	Sterimol/B2: 4.24846	Sterimol/B3: 4.5212
Sterimol/B4: 4.97074	Sterimol/L: 15.64

Surface and Volume Properties
Accessible surface: 502.406	Positive charged surface: 301.454	Negative charged surface: 200.951	Volume: 265.25
Hydrophobic surface: 294.234	Hydrophilic surface: 208.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.