MMsINC Database Search


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MMsINC code: MMs02767342

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O4S/c1-3-17(14-7-5-4-6-8-14)18(22)19-15-9-11-16(12-10-15)25(23,24)20-13(2)21/h4-12,17H,3H2,1-2H3,(H,19,22)(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7615 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.56587	SlogP: 2.6437	Reactive groups: 0

Topological Properties
Globularity: 0.0821429	Sterimol/B1: 2.45275	Sterimol/B2: 3.23235	Sterimol/B3: 5.11661
Sterimol/B4: 7.00189	Sterimol/L: 16.8972

Surface and Volume Properties
Accessible surface: 604.17	Positive charged surface: 342.934	Negative charged surface: 261.236	Volume: 330.125
Hydrophobic surface: 447.299	Hydrophilic surface: 156.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.