MMsINC Database Search


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MMsINC code: MMs01665127

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S

SMILES:

S(=O)(=O)(NCC(=O)Nc1nccc(c1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N4O4S/c1-11-7-8-17-15(9-11)20-16(22)10-18-25(23,24)14-5-3-13(4-6-14)19-12(2)21/h3-9,18H,10H2,1-2H3,(H,19,21)(H,17,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4838 kcal/mol

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -2.95578	SlogP: 1.26542	Reactive groups: 0

Topological Properties
Globularity: 0.0472865	Sterimol/B1: 2.31735	Sterimol/B2: 3.685	Sterimol/B3: 3.78722
Sterimol/B4: 8.10683	Sterimol/L: 19.8172

Surface and Volume Properties
Accessible surface: 620.531	Positive charged surface: 375.337	Negative charged surface: 245.195	Volume: 321.125
Hydrophobic surface: 422.051	Hydrophilic surface: 198.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.