MMsINC Database Search


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MMsINC code: MMs00121626

Type: Neutral
Formula: C₁₁H₁₀N₂S

SMILES:

S(C(Cc1cc(ccc1)C)C#N)C#N

InChI:

InChI=1/C11H10N2S/c1-9-3-2-4-10(5-9)6-11(7-12)14-8-13/h2-5,11H,6H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3276 kcal/mol

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

Topological Properties
Globularity: 0.160295	Sterimol/B1: 2.6897	Sterimol/B2: 3.10095	Sterimol/B3: 4.64189
Sterimol/B4: 5.68873	Sterimol/L: 11.9169

Surface and Volume Properties
Accessible surface: 419.667	Positive charged surface: 206.021	Negative charged surface: 213.646	Volume: 201.625
Hydrophobic surface: 249.098	Hydrophilic surface: 170.569

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.