MMsINC Database Search


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MMsINC code: MMs03324020

Type: Neutral
Formula: C₁₀H₁₀N₂S

SMILES:

S=C1N(NC(=C1)C)c1ccccc1

InChI:

InChI=1/C10H10N2S/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7087 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -3.1408	SlogP: 2.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0501197	Sterimol/B1: 2.55092	Sterimol/B2: 3.05411	Sterimol/B3: 3.90536
Sterimol/B4: 5.78085	Sterimol/L: 12.4964

Surface and Volume Properties
Accessible surface: 396.231	Positive charged surface: 197.759	Negative charged surface: 198.472	Volume: 184.375
Hydrophobic surface: 307.633	Hydrophilic surface: 88.598

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.