MMsINC Database Search


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MMsINC code: MMs00059271

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)NC(Cc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13-8-10-16(11-9-13)23(21,22)19-17(20)18-14(2)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H2,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.02053 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.28178	SlogP: 2.61409	Reactive groups: 0

Topological Properties
Globularity: 0.208118	Sterimol/B1: 2.79339	Sterimol/B2: 4.28813	Sterimol/B3: 5.4995
Sterimol/B4: 7.3045	Sterimol/L: 13.3109

Surface and Volume Properties
Accessible surface: 585.914	Positive charged surface: 327.292	Negative charged surface: 258.622	Volume: 312
Hydrophobic surface: 463.235	Hydrophilic surface: 122.679

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.