MMsINC Database Search


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MMsINC code: MMs01852431

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\c1c2cc(OC)ccc2[nH]c1)c1ccc(cc1)C

InChI:

InChI=1/C17H17N3O3S/c1-12-3-6-15(7-4-12)24(21,22)20-19-11-13-10-18-17-8-5-14(23-2)9-16(13)17/h3-11,18,20H,1-2H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6213 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -4.32684	SlogP: 2.79732	Reactive groups: 0

Topological Properties
Globularity: 0.141528	Sterimol/B1: 2.42309	Sterimol/B2: 3.47194	Sterimol/B3: 6.38867
Sterimol/B4: 7.93826	Sterimol/L: 13.4607

Surface and Volume Properties
Accessible surface: 571.885	Positive charged surface: 332.794	Negative charged surface: 233.446	Volume: 311.875
Hydrophobic surface: 408.696	Hydrophilic surface: 163.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.