MMsINC Database Search


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MMsINC code: MMs01507566

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C14H16N2O3S2/c1-16(2)21(18,19)13-7-5-11(6-8-13)14(17)15-10-12-4-3-9-20-12/h3-9H,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4726 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.01914	SlogP: 2.1948	Reactive groups: 0

Topological Properties
Globularity: 0.0548403	Sterimol/B1: 2.05513	Sterimol/B2: 3.02076	Sterimol/B3: 4.40984
Sterimol/B4: 6.81138	Sterimol/L: 16.5042

Surface and Volume Properties
Accessible surface: 556.04	Positive charged surface: 314.941	Negative charged surface: 241.099	Volume: 284.875
Hydrophobic surface: 452.03	Hydrophilic surface: 104.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.