MMsINC Database Search


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MMsINC code: MMs01691139

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S₂

SMILES:

S(CC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H19N3O3S2/c1-12-4-9-15-16(10-12)20-18(19-15)25-11-17(22)13-5-7-14(8-6-13)26(23,24)21(2)3/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8955 kcal/mol

Physical Properties
Molecular Weight: 389.5 g/mol	logS: -5.91445	SlogP: 3.09662	Reactive groups: 0

Topological Properties
Globularity: 0.0229642	Sterimol/B1: 2.22554	Sterimol/B2: 3.47871	Sterimol/B3: 3.7469
Sterimol/B4: 8.1834	Sterimol/L: 19.5012

Surface and Volume Properties
Accessible surface: 649.761	Positive charged surface: 387.546	Negative charged surface: 262.215	Volume: 347.375
Hydrophobic surface: 472.444	Hydrophilic surface: 177.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.