MMsINC Database Search


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MMsINC code: MMs02068138

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c1-19(14-15-8-4-2-5-9-15)23(21,22)13-12-18-17(20)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8398 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.18295	SlogP: 2.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0404224	Sterimol/B1: 2.30413	Sterimol/B2: 2.84712	Sterimol/B3: 4.48108
Sterimol/B4: 6.46708	Sterimol/L: 19.2883

Surface and Volume Properties
Accessible surface: 590.683	Positive charged surface: 351.759	Negative charged surface: 238.923	Volume: 315.25
Hydrophobic surface: 496.796	Hydrophilic surface: 93.887

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.