MMsINC Database Search


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MMsINC code: MMs02379195

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S1C(CC)(c2ccccc2)C(=O)N=C1N

InChI:

InChI=1/C11H12N2OS/c1-2-11(8-6-4-3-5-7-8)9(14)13-10(12)15-11/h3-7H,2H2,1H3,(H2,12,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.831 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.84474	SlogP: 2.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0963531	Sterimol/B1: 2.56035	Sterimol/B2: 3.40333	Sterimol/B3: 4.19845
Sterimol/B4: 6.42219	Sterimol/L: 11.5395

Surface and Volume Properties
Accessible surface: 408.04	Positive charged surface: 220.376	Negative charged surface: 187.664	Volume: 203.875
Hydrophobic surface: 234.494	Hydrophilic surface: 173.546

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.