MMsINC Database Search


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MMsINC code: MMs00958605

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1cc(ccc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.043 kcal/mol

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

Topological Properties
Globularity: 0.0431445	Sterimol/B1: 2.62525	Sterimol/B2: 3.05178	Sterimol/B3: 4.8169
Sterimol/B4: 7.38011	Sterimol/L: 18.8488

Surface and Volume Properties
Accessible surface: 602.461	Positive charged surface: 316.437	Negative charged surface: 286.024	Volume: 313.625
Hydrophobic surface: 464.433	Hydrophilic surface: 138.028

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.