MMsINC Database Search


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MMsINC code: MMs00958640

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O3S/c1-12-3-7-14(8-4-12)17-19-16(23-20-17)11-18-24(21,22)15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0923 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -5.73745	SlogP: 3.09834	Reactive groups: 0

Topological Properties
Globularity: 0.0438422	Sterimol/B1: 3.16137	Sterimol/B2: 3.86792	Sterimol/B3: 4.03486
Sterimol/B4: 6.8352	Sterimol/L: 18.6354

Surface and Volume Properties
Accessible surface: 609.626	Positive charged surface: 315.185	Negative charged surface: 294.441	Volume: 310.25
Hydrophobic surface: 469.692	Hydrophilic surface: 139.934

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.