MMsINC Database Search


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MMsINC code: MMs02688327

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H20N2O3S/c1-13(14-7-5-4-6-8-14)17(20)18-15-9-11-16(12-10-15)23(21,22)19(2)3/h4-13H,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2943 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.53167	SlogP: 2.6791	Reactive groups: 0

Topological Properties
Globularity: 0.0579121	Sterimol/B1: 2.22439	Sterimol/B2: 3.83797	Sterimol/B3: 3.85812
Sterimol/B4: 6.4247	Sterimol/L: 17.1838

Surface and Volume Properties
Accessible surface: 581.879	Positive charged surface: 364.727	Negative charged surface: 217.152	Volume: 312.25
Hydrophobic surface: 476.209	Hydrophilic surface: 105.67

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