MMsINC Database Search


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MMsINC code: MMs00445246

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2nccc(c2)C)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H17N3O3S2/c1-12-7-8-19-17(9-12)21-26(23,24)14-10-16(25-11-14)18(22)20-15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6068 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -4.51089	SlogP: 3.81304	Reactive groups: 0

Topological Properties
Globularity: 0.105358	Sterimol/B1: 2.28815	Sterimol/B2: 3.28523	Sterimol/B3: 6.21245
Sterimol/B4: 7.08387	Sterimol/L: 18.1147

Surface and Volume Properties
Accessible surface: 622.507	Positive charged surface: 318.957	Negative charged surface: 303.55	Volume: 340.75
Hydrophobic surface: 499.649	Hydrophilic surface: 122.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.