MMsINC Database Search


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MMsINC code: MMs00444678

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C18H17N3O3S2/c1-21(12-14-7-3-2-4-8-14)26(23,24)15-11-16(25-13-15)18(22)20-17-9-5-6-10-19-17/h2-11,13H,12H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4715 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -3.89612	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0432428	Sterimol/B1: 2.7718	Sterimol/B2: 2.93671	Sterimol/B3: 4.62214
Sterimol/B4: 7.05914	Sterimol/L: 19.2084

Surface and Volume Properties
Accessible surface: 625.493	Positive charged surface: 344.397	Negative charged surface: 281.096	Volume: 342.125
Hydrophobic surface: 514.434	Hydrophilic surface: 111.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.