MMsINC Database Search


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MMsINC code: MMs03873032

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C17H20N2O3S/c1-13-9-11-16(12-10-13)19(23(3,21)22)14(2)17(20)18-15-7-5-4-6-8-15/h4-12,14H,1-3H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4689 kcal/mol

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

Topological Properties
Globularity: 0.223118	Sterimol/B1: 2.14649	Sterimol/B2: 4.33584	Sterimol/B3: 4.53137
Sterimol/B4: 9.18999	Sterimol/L: 14.4996

Surface and Volume Properties
Accessible surface: 566.943	Positive charged surface: 309.665	Negative charged surface: 257.278	Volume: 311.75
Hydrophobic surface: 472.217	Hydrophilic surface: 94.726

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.