MMsINC Database Search


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MMsINC code: MMs00561779

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S1CCN=C1Nc1ccc(cc1)C

InChI:

InChI=1/C10H12N2S/c1-8-2-4-9(5-3-8)12-10-11-6-7-13-10/h2-5H,6-7H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.684 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.35234	SlogP: 2.50972	Reactive groups: 0

Topological Properties
Globularity: 0.0392855	Sterimol/B1: 2.70287	Sterimol/B2: 2.87227	Sterimol/B3: 2.89514
Sterimol/B4: 4.99249	Sterimol/L: 12.7734

Surface and Volume Properties
Accessible surface: 401.916	Positive charged surface: 266.729	Negative charged surface: 135.187	Volume: 191.125
Hydrophobic surface: 321.174	Hydrophilic surface: 80.742

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.