MMsINC Database Search


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MMsINC code: MMs02257701

Type: Neutral
Formula: C₁₄H₁₁NO₂S₂

SMILES:

S(=O)(=O)(Cc1ccccc1)c1cc(SC#N)ccc1

InChI:

InChI=1/C14H11NO2S2/c15-11-18-13-7-4-8-14(9-13)19(16,17)10-12-5-2-1-3-6-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9835 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -4.7482	SlogP: 3.50008	Reactive groups: 0

Topological Properties
Globularity: 0.0295339	Sterimol/B1: 2.73378	Sterimol/B2: 3.50886	Sterimol/B3: 4.13937
Sterimol/B4: 4.34518	Sterimol/L: 16.9501

Surface and Volume Properties
Accessible surface: 499.376	Positive charged surface: 216.615	Negative charged surface: 282.761	Volume: 256.375
Hydrophobic surface: 372.694	Hydrophilic surface: 126.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.