MMsINC Database Search


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MMsINC code: MMs00144006

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C18H17N3O3S/c1-25(23,24)21(13-18(22)20-15-8-5-11-19-12-15)17-10-4-7-14-6-2-3-9-16(14)17/h2-12H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.483 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -3.91461	SlogP: 2.6395	Reactive groups: 0

Topological Properties
Globularity: 0.117041	Sterimol/B1: 2.41901	Sterimol/B2: 3.65163	Sterimol/B3: 5.103
Sterimol/B4: 8.34316	Sterimol/L: 16.5559

Surface and Volume Properties
Accessible surface: 569.705	Positive charged surface: 334.373	Negative charged surface: 226.418	Volume: 320.25
Hydrophobic surface: 465.996	Hydrophilic surface: 103.709

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.