MMsINC Database Search


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MMsINC code: MMs02131985

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S(C)c1cc(NC(C#N)c2ccccc2)ccc1

InChI:

InChI=1/C15H14N2S/c1-18-14-9-5-8-13(10-14)17-15(11-16)12-6-3-2-4-7-12/h2-10,15,17H,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3126 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.34801	SlogP: 4.18078	Reactive groups: 0

Topological Properties
Globularity: 0.0516221	Sterimol/B1: 2.75806	Sterimol/B2: 3.11841	Sterimol/B3: 5.17803
Sterimol/B4: 5.25758	Sterimol/L: 15.9772

Surface and Volume Properties
Accessible surface: 497.228	Positive charged surface: 241.683	Negative charged surface: 255.545	Volume: 255.25
Hydrophobic surface: 382.137	Hydrophilic surface: 115.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.