MMsINC Database Search


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MMsINC code: MMs03218519

Type: Neutral
Formula: C₈H₁₀N₂S

SMILES:

S1CCNC1c1ncccc1

InChI:

InChI=1/C8H10N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4,8,10H,5-6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5928 kcal/mol

Physical Properties
Molecular Weight: 166.248 g/mol	logS: -1.04161	SlogP: 1.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0849241	Sterimol/B1: 2.72872	Sterimol/B2: 3.11272	Sterimol/B3: 3.59653
Sterimol/B4: 4.84664	Sterimol/L: 11.1054

Surface and Volume Properties
Accessible surface: 349.934	Positive charged surface: 246.83	Negative charged surface: 103.104	Volume: 160.625
Hydrophobic surface: 286.325	Hydrophilic surface: 63.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.