MMsINC Database Search


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MMsINC code: MMs00597132

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)C)c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-10-15(11(2)21)17(20-18(23)19-10)16-13-7-5-4-6-12(13)8-9-14(16)22-3/h4-9,17H,1-3H3,(H2,19,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0176 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.593	SlogP: 3.3257	Reactive groups: 1

Topological Properties
Globularity: 0.213894	Sterimol/B1: 2.84376	Sterimol/B2: 3.96157	Sterimol/B3: 6.62327
Sterimol/B4: 7.01236	Sterimol/L: 13.1009

Surface and Volume Properties
Accessible surface: 524.552	Positive charged surface: 293.891	Negative charged surface: 224.236	Volume: 308.5
Hydrophobic surface: 390.275	Hydrophilic surface: 134.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.