MMsINC Database Search


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MMsINC code: MMs00907705

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S(CC=C)c1ncccc1C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H18N2OS/c1-3-11-21-17-15(5-4-10-18-17)16(20)19-12-14-8-6-13(2)7-9-14/h3-10H,1,11-12H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5546 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.34358	SlogP: 3.86452	Reactive groups: 0

Topological Properties
Globularity: 0.0411484	Sterimol/B1: 3.53917	Sterimol/B2: 3.79548	Sterimol/B3: 4.44873
Sterimol/B4: 5.56913	Sterimol/L: 18.3596

Surface and Volume Properties
Accessible surface: 588.041	Positive charged surface: 363.136	Negative charged surface: 224.904	Volume: 300.125
Hydrophobic surface: 461.382	Hydrophilic surface: 126.659

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.