MMsINC Database Search


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MMsINC code: MMs02055578

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NC1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O3S2/c1-11-4-6-13(7-5-11)17-10-12(9-14(17)18)16-22(19,20)15-3-2-8-21-15/h2-8,12,16H,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2505 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -3.58299	SlogP: 2.14032	Reactive groups: 0

Topological Properties
Globularity: 0.0622126	Sterimol/B1: 3.53449	Sterimol/B2: 3.69717	Sterimol/B3: 4.12672
Sterimol/B4: 5.0534	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 543.865	Positive charged surface: 272.798	Negative charged surface: 271.067	Volume: 293.5
Hydrophobic surface: 426.653	Hydrophilic surface: 117.212

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.