MMsINC Database Search


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MMsINC code: MMs01529844

Type: Neutral
Formula: C₁₄H₁₃NS

SMILES:

S1CC(Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H13NS/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13/h1-9,13,15H,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2999 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -4.11948	SlogP: 4.041	Reactive groups: 0

Topological Properties
Globularity: 0.0695322	Sterimol/B1: 3.16517	Sterimol/B2: 3.20151	Sterimol/B3: 3.22021
Sterimol/B4: 5.18763	Sterimol/L: 14.1736

Surface and Volume Properties
Accessible surface: 438.951	Positive charged surface: 240.37	Negative charged surface: 198.582	Volume: 225.25
Hydrophobic surface: 389.767	Hydrophilic surface: 49.184

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