MMsINC Database Search


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MMsINC code: MMs02805987

Type: Neutral
Formula: C₁₆H₁₅NS

SMILES:

S=C(N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C16H15NS/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3887 kcal/mol

Physical Properties
Molecular Weight: 253.369 g/mol	logS: -4.84869	SlogP: 3.68677	Reactive groups: 0

Topological Properties
Globularity: 0.0938608	Sterimol/B1: 3.34647	Sterimol/B2: 3.41481	Sterimol/B3: 3.58112
Sterimol/B4: 5.92735	Sterimol/L: 14.483

Surface and Volume Properties
Accessible surface: 473.255	Positive charged surface: 257.325	Negative charged surface: 215.929	Volume: 254.125
Hydrophobic surface: 410.3	Hydrophilic surface: 62.955

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.