MMsINC Database Search


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MMsINC code: MMs03561835

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(\C(\n1nnc2c1cccc2)=C/C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2S/c1-13(2)12-18(21-17-7-5-4-6-16(17)19-20-21)24(22,23)15-10-8-14(3)9-11-15/h4-13H,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8285 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -5.12475	SlogP: 3.66802	Reactive groups: 0

Topological Properties
Globularity: 0.14147	Sterimol/B1: 3.03269	Sterimol/B2: 5.19197	Sterimol/B3: 5.35909
Sterimol/B4: 6.15384	Sterimol/L: 14.0473

Surface and Volume Properties
Accessible surface: 575.226	Positive charged surface: 306.944	Negative charged surface: 268.283	Volume: 318.5
Hydrophobic surface: 444.183	Hydrophilic surface: 131.043

Pharmacophoric Properties
Hydrogen bond donors: 0	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.