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MMsINC code: MMs03390465

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

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)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1136 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.07034	SlogP: 2.8272	Reactive groups: 0

Topological Properties
Globularity: 0.0253441	Sterimol/B1: 2.51522	Sterimol/B2: 3.44469	Sterimol/B3: 3.87297
Sterimol/B4: 5.95036	Sterimol/L: 18.3024

Surface and Volume Properties
Accessible surface: 583.124	Positive charged surface: 344.618	Negative charged surface: 238.506	Volume: 308
Hydrophobic surface: 418.601	Hydrophilic surface: 164.523

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03390466
PUBCHEM-ZINC05797760