MMsINC Database Search


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MMsINC code: MMs03442224

Type: Neutral
Formula: C₇H₁₀N₂S

SMILES:

S=C(NC)c1n(ccc1)C

InChI:

InChI=1/C7H10N2S/c1-8-7(10)6-4-3-5-9(6)2/h3-5H,1-2H3,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0511 kcal/mol

Physical Properties
Molecular Weight: 154.237 g/mol	logS: -1.25612	SlogP: 1.2792	Reactive groups: 0

Topological Properties
Globularity: 0.0290979	Sterimol/B1: 2.32019	Sterimol/B2: 2.55229	Sterimol/B3: 4.2287
Sterimol/B4: 4.25898	Sterimol/L: 10.7462

Surface and Volume Properties
Accessible surface: 341.923	Positive charged surface: 225.678	Negative charged surface: 116.245	Volume: 154.375
Hydrophobic surface: 245.386	Hydrophilic surface: 96.537

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.