MMsINC Database Search


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MMsINC code: MMs02739743

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C)C)c1ccccc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13-9-11-15(12-10-13)18-17(20)14(2)19(23(3,21)22)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3508 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.096	SlogP: 2.78822	Reactive groups: 0

Topological Properties
Globularity: 0.181799	Sterimol/B1: 4.01352	Sterimol/B2: 4.29274	Sterimol/B3: 5.14993
Sterimol/B4: 6.31845	Sterimol/L: 14.4264

Surface and Volume Properties
Accessible surface: 565.756	Positive charged surface: 311.907	Negative charged surface: 253.849	Volume: 312.75
Hydrophobic surface: 468.68	Hydrophilic surface: 97.076

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.