MMsINC Database Search


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MMsINC code: MMs02068188

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c1-14(15-8-4-2-5-9-15)19-23(21,22)13-12-18-17(20)16-10-6-3-7-11-16/h2-11,14,19H,12-13H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9887 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.43458	SlogP: 2.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0391811	Sterimol/B1: 3.04	Sterimol/B2: 3.07102	Sterimol/B3: 4.1073
Sterimol/B4: 6.16145	Sterimol/L: 19.5908

Surface and Volume Properties
Accessible surface: 600.392	Positive charged surface: 320.922	Negative charged surface: 279.47	Volume: 313.25
Hydrophobic surface: 461.322	Hydrophilic surface: 139.07

Pharmacophoric Properties
Hydrogen bond donors: 2	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.