MMsINC Database Search


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MMsINC code: MMs03367138

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S1C(Cc2ccc(cc2)C)C(=O)N=C1N

InChI:

InChI=1/C11H12N2OS/c1-7-2-4-8(5-3-7)6-9-10(14)13-11(12)15-9/h2-5,9H,6H2,1H3,(H2,12,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0137 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.85115	SlogP: 1.49419	Reactive groups: 0

Topological Properties
Globularity: 0.0516969	Sterimol/B1: 2.42708	Sterimol/B2: 3.2018	Sterimol/B3: 3.52749
Sterimol/B4: 5.15574	Sterimol/L: 13.5241

Surface and Volume Properties
Accessible surface: 427.017	Positive charged surface: 243.032	Negative charged surface: 183.985	Volume: 205.125
Hydrophobic surface: 252.82	Hydrophilic surface: 174.197

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.