MMsINC Database Search


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MMsINC code: MMs02759941

Type: Neutral
Formula: C₁₇H₁₅NS

SMILES:

S(Cc1cc(ccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H15NS/c1-13-5-2-6-14(11-13)12-19-16-9-3-7-15-8-4-10-18-17(15)16/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7254 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -5.23664	SlogP: 5.10192	Reactive groups: 0

Topological Properties
Globularity: 0.0807805	Sterimol/B1: 2.25397	Sterimol/B2: 4.23149	Sterimol/B3: 5.65508
Sterimol/B4: 6.01222	Sterimol/L: 15.2619

Surface and Volume Properties
Accessible surface: 513.907	Positive charged surface: 298.787	Negative charged surface: 209.941	Volume: 268.125
Hydrophobic surface: 469.149	Hydrophilic surface: 44.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.