MMsINC Database Search


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MMsINC code: MMs01228329

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H20N2O3S/c1-4-13-5-9-15(10-6-13)18-17(20)14-7-11-16(12-8-14)23(21,22)19(2)3/h5-12H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5101 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.25757	SlogP: 2.75157	Reactive groups: 0

Topological Properties
Globularity: 0.0311065	Sterimol/B1: 3.34001	Sterimol/B2: 3.51628	Sterimol/B3: 4.10468
Sterimol/B4: 4.31547	Sterimol/L: 19.0428

Surface and Volume Properties
Accessible surface: 591.154	Positive charged surface: 371.713	Negative charged surface: 219.441	Volume: 314.875
Hydrophobic surface: 475.319	Hydrophilic surface: 115.835

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.