MMsINC Database Search


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MMsINC code: MMs01975566

Type: Neutral
Formula: C₁₁H₁₀N₂S

SMILES:

S(C(Cc1ccc(cc1)C)C#N)C#N

InChI:

InChI=1/C11H10N2S/c1-9-2-4-10(5-3-9)6-11(7-12)14-8-13/h2-5,11H,6H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.601 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -3.69641	SlogP: 2.64396	Reactive groups: 0

Topological Properties
Globularity: 0.130779	Sterimol/B1: 3.44534	Sterimol/B2: 3.74277	Sterimol/B3: 4.06401
Sterimol/B4: 4.18069	Sterimol/L: 12.9663

Surface and Volume Properties
Accessible surface: 422.359	Positive charged surface: 206.512	Negative charged surface: 215.848	Volume: 201.25
Hydrophobic surface: 251.321	Hydrophilic surface: 171.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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.