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MMsINC code: MMs03390466

Type: Ionized
Formula: C₁₇H₁₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1cc(\N=C\c2ccc(N(C)C)cc2)ccc1C=C

InChI:

InChI=1/C17H18N2O3S/c1-4-14-7-8-15(11-17(14)23(20,21)22)18-12-13-5-9-16(10-6-13)19(2)3/h4-12H,1H2,2-3H3,(H,20,21,22)/p-1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5312 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -4.14186	SlogP: 3.0503	Reactive groups: 0

Topological Properties
Globularity: 0.0476928	Sterimol/B1: 2.67591	Sterimol/B2: 3.94368	Sterimol/B3: 4.91784
Sterimol/B4: 4.98285	Sterimol/L: 18.6646

Surface and Volume Properties
Accessible surface: 587.36	Positive charged surface: 341.697	Negative charged surface: 245.664	Volume: 309.25
Hydrophobic surface: 432.342	Hydrophilic surface: 155.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs03390465
PUBCHEM-ZINC05797760