MMsINC Database Search


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MMsINC code: MMs01527401

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S1Cc2c(N=C1Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C15H14N2S/c1-11-6-8-13(9-7-11)16-15-17-14-5-3-2-4-12(14)10-18-15/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8177 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -5.14976	SlogP: 4.60782	Reactive groups: 0

Topological Properties
Globularity: 0.0188594	Sterimol/B1: 2.52151	Sterimol/B2: 3.00496	Sterimol/B3: 3.26309
Sterimol/B4: 5.01041	Sterimol/L: 15.6181

Surface and Volume Properties
Accessible surface: 478.818	Positive charged surface: 279.998	Negative charged surface: 198.82	Volume: 249.125
Hydrophobic surface: 402.544	Hydrophilic surface: 76.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.