MMsINC Database Search


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MMsINC code: MMs01342420

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=C)c2ccccc2)cc1

InChI:

InChI=1/C18H20N2O2S/c1-15(16-7-3-2-4-8-16)19-17-9-11-18(12-10-17)23(21,22)20-13-5-6-14-20/h2-4,7-12,19H,1,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.854 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.97696	SlogP: 3.5539	Reactive groups: 1

Topological Properties
Globularity: 0.11957	Sterimol/B1: 2.38746	Sterimol/B2: 3.17711	Sterimol/B3: 5.12994
Sterimol/B4: 7.19085	Sterimol/L: 15.5653

Surface and Volume Properties
Accessible surface: 569.17	Positive charged surface: 342.739	Negative charged surface: 226.431	Volume: 313.125
Hydrophobic surface: 459.697	Hydrophilic surface: 109.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.