MMsINC Database Search


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MMsINC code: MMs00266592

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

S(CC=C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C17H14N2OS/c1-2-12-21-17-18-15-11-7-6-10-14(15)16(20)19(17)13-8-4-3-5-9-13/h2-11H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2967 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -5.45339	SlogP: 4.2537	Reactive groups: 0

Topological Properties
Globularity: 0.100634	Sterimol/B1: 2.24276	Sterimol/B2: 3.13987	Sterimol/B3: 4.12717
Sterimol/B4: 9.69655	Sterimol/L: 13.6265

Surface and Volume Properties
Accessible surface: 538.006	Positive charged surface: 298.706	Negative charged surface: 239.3	Volume: 281.5
Hydrophobic surface: 423.065	Hydrophilic surface: 114.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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.