MMsINC Database Search


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MMsINC code: MMs02140233

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S(Cc1ccccc1)C=1NCCN=1

InChI:

InChI=1/C10H12N2S/c1-2-4-9(5-3-1)8-13-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6416 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -2.82246	SlogP: 2.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0611003	Sterimol/B1: 3.21099	Sterimol/B2: 3.35143	Sterimol/B3: 3.61736
Sterimol/B4: 3.61975	Sterimol/L: 13.687

Surface and Volume Properties
Accessible surface: 414.125	Positive charged surface: 279.418	Negative charged surface: 134.708	Volume: 191.25
Hydrophobic surface: 314.202	Hydrophilic surface: 99.923

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.