MMsINC Database Search


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MMsINC code: MMs02791921

Type: Neutral
Formula: C₁₅H₁₃NS

SMILES:

SCCc1cc(ccc1)-c1ccccc1C#N

InChI:

InChI=1/C15H13NS/c16-11-14-5-1-2-7-15(14)13-6-3-4-12(10-13)8-9-17/h1-7,10,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5648 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -5.18568	SlogP: 3.69755	Reactive groups: 1

Topological Properties
Globularity: 0.11956	Sterimol/B1: 2.92351	Sterimol/B2: 3.36121	Sterimol/B3: 3.87187
Sterimol/B4: 6.08136	Sterimol/L: 14.1329

Surface and Volume Properties
Accessible surface: 480.052	Positive charged surface: 251.873	Negative charged surface: 223.745	Volume: 243.125
Hydrophobic surface: 362.682	Hydrophilic surface: 117.37

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.