MMsINC Database Search


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MMsINC code: MMs00635544

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(Cc1ccc(cc1)C)CC(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C18H18N2OS/c1-14-2-4-16(5-3-14)12-22-13-18(21)20-17-8-6-15(7-9-17)10-11-19/h2-9H,10,12-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4749 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.23307	SlogP: 4.19937	Reactive groups: 0

Topological Properties
Globularity: 0.0346993	Sterimol/B1: 2.39098	Sterimol/B2: 3.37898	Sterimol/B3: 4.05688
Sterimol/B4: 5.44318	Sterimol/L: 20.8401

Surface and Volume Properties
Accessible surface: 610.885	Positive charged surface: 363.838	Negative charged surface: 247.047	Volume: 308
Hydrophobic surface: 458.874	Hydrophilic surface: 152.011

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.