MMsINC Database Search


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MMsINC code: MMs00416939

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CN2c3c(cccc3)C(=O)C2=O)cc1

InChI:

InChI=1/C18H17N3O5S/c1-20(2)27(25,26)13-9-7-12(8-10-13)19-16(22)11-21-15-6-4-3-5-14(15)17(23)18(21)24/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3604 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -3.84472	SlogP: 1.1049	Reactive groups: 0

Topological Properties
Globularity: 0.0691948	Sterimol/B1: 3.64619	Sterimol/B2: 3.88376	Sterimol/B3: 4.69047
Sterimol/B4: 5.59318	Sterimol/L: 18.0087

Surface and Volume Properties
Accessible surface: 612.247	Positive charged surface: 361.629	Negative charged surface: 250.618	Volume: 337.25
Hydrophobic surface: 423.91	Hydrophilic surface: 188.337

Pharmacophoric Properties
Hydrogen bond donors: 1	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.