MMsINC Database Search


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MMsINC code: MMs00360657

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C)C

InChI:

InChI=1/C17H18N2O2S/c1-12(2)18-17(21)15(11-14-9-6-10-22-14)19-16(20)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,18,21)(H,19,20)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3974 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.50394	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0403294	Sterimol/B1: 2.36625	Sterimol/B2: 2.91048	Sterimol/B3: 4.55088
Sterimol/B4: 8.27333	Sterimol/L: 15.9282

Surface and Volume Properties
Accessible surface: 559.759	Positive charged surface: 312.26	Negative charged surface: 247.499	Volume: 303.125
Hydrophobic surface: 468.324	Hydrophilic surface: 91.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.