MMsINC Database Search


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MMsINC code: MMs00194632

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C18H15N3O3S/c1-2-21-14-9-10-15(12-6-5-7-13(17(12)14)18(21)22)25(23,24)20-16-8-3-4-11-19-16/h3-11H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4749 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.52343	SlogP: 3.0157	Reactive groups: 0

Topological Properties
Globularity: 0.157879	Sterimol/B1: 3.36231	Sterimol/B2: 4.17921	Sterimol/B3: 4.3219
Sterimol/B4: 7.18307	Sterimol/L: 14.4568

Surface and Volume Properties
Accessible surface: 552.298	Positive charged surface: 312.474	Negative charged surface: 232.092	Volume: 310
Hydrophobic surface: 408.056	Hydrophilic surface: 144.242

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.