MMsINC Database Search


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MMsINC code: MMs01237836

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-12-5-8-15(11-13(12)2)18-17(20)14-6-9-16(10-7-14)23(21,22)19(3)4/h5-11H,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.952 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.21627	SlogP: 2.80604	Reactive groups: 0

Topological Properties
Globularity: 0.0316253	Sterimol/B1: 3.27521	Sterimol/B2: 3.65044	Sterimol/B3: 4.41245
Sterimol/B4: 4.50975	Sterimol/L: 17.996

Surface and Volume Properties
Accessible surface: 586.147	Positive charged surface: 361.149	Negative charged surface: 224.998	Volume: 313.125
Hydrophobic surface: 491.523	Hydrophilic surface: 94.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.