MMsINC Database Search


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MMsINC code: MMs00586777

Type: Neutral
Formula: C₈H₁₀N₂S

SMILES:

S=C(Nc1cc(ccc1)C)N

InChI:

InChI=1/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9489 kcal/mol

Physical Properties
Molecular Weight: 166.248 g/mol	logS: -3.04317	SlogP: 1.65052	Reactive groups: 0

Topological Properties
Globularity: 0.042618	Sterimol/B1: 2.1801	Sterimol/B2: 2.21196	Sterimol/B3: 3.81367
Sterimol/B4: 6.06075	Sterimol/L: 10.803

Surface and Volume Properties
Accessible surface: 355.602	Positive charged surface: 205.906	Negative charged surface: 149.696	Volume: 161.625
Hydrophobic surface: 209.235	Hydrophilic surface: 146.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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.