MMsINC Database Search


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MMsINC code: MMs00048787

Type: Neutral
Formula: C₁₃H₁₃NS

SMILES:

S(Cc1ccccc1)c1ccccc1N

InChI:

InChI=1/C13H13NS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2098 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -3.89506	SlogP: 3.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0760017	Sterimol/B1: 3.61705	Sterimol/B2: 3.61979	Sterimol/B3: 4.05214
Sterimol/B4: 4.56278	Sterimol/L: 14.4138

Surface and Volume Properties
Accessible surface: 442.095	Positive charged surface: 249.206	Negative charged surface: 192.889	Volume: 219.625
Hydrophobic surface: 363.491	Hydrophilic surface: 78.604

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.