MMsINC Database Search


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MMsINC code: MMs03255678

Type: Neutral
Formula: C₁₄H₁₁NS

SMILES:

S=C1c2c(N(c3c1cccc3)C)cccc2

InChI:

InChI=1/C14H11NS/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3129 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -4.81674	SlogP: 3.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0199309	Sterimol/B1: 2.0132	Sterimol/B2: 2.65756	Sterimol/B3: 2.7499
Sterimol/B4: 8.25391	Sterimol/L: 12.1375

Surface and Volume Properties
Accessible surface: 409.913	Positive charged surface: 220.954	Negative charged surface: 188.959	Volume: 219.375
Hydrophobic surface: 346.645	Hydrophilic surface: 63.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.