MMsINC Database Search


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MMsINC code: MMs02092474

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S(Cc1ccc(cc1)C)C(N)=N

InChI:

InChI=1/C9H12N2S/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5H,6H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.333711 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -3.35952	SlogP: 2.38809	Reactive groups: 0

Topological Properties
Globularity: 0.0617368	Sterimol/B1: 3.02887	Sterimol/B2: 3.29462	Sterimol/B3: 3.61653
Sterimol/B4: 3.61926	Sterimol/L: 13.5493

Surface and Volume Properties
Accessible surface: 400.742	Positive charged surface: 244.501	Negative charged surface: 156.241	Volume: 182.375
Hydrophobic surface: 242.486	Hydrophilic surface: 158.256

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.