MMsINC Database Search


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MMsINC code: MMs00074221

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C13H12N2O3S/c1-15(2)19(17,18)11-7-6-10-12-8(11)4-3-5-9(12)13(16)14-10/h3-7H,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7845 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.50081	SlogP: 1.6558	Reactive groups: 0

Topological Properties
Globularity: 0.102371	Sterimol/B1: 3.37962	Sterimol/B2: 3.6176	Sterimol/B3: 4.22812
Sterimol/B4: 6.32772	Sterimol/L: 12.6368

Surface and Volume Properties
Accessible surface: 444.146	Positive charged surface: 270.178	Negative charged surface: 164.376	Volume: 237.875
Hydrophobic surface: 304.191	Hydrophilic surface: 139.955

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.