MMsINC Database Search


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MMsINC code: MMs02822149

Type: Neutral
Formula: C₁₂H₁₃NS

SMILES:

S(C=C)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C12H13NS/c1-3-13-9-12(14-4-2)10-7-5-6-8-11(10)13/h4-9H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4301 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -3.18038	SlogP: 4.1632	Reactive groups: 0

Topological Properties
Globularity: 0.0423172	Sterimol/B1: 2.10818	Sterimol/B2: 2.4671	Sterimol/B3: 3.45245
Sterimol/B4: 8.23324	Sterimol/L: 12.7618

Surface and Volume Properties
Accessible surface: 422.379	Positive charged surface: 225.656	Negative charged surface: 192.152	Volume: 211
Hydrophobic surface: 349.434	Hydrophilic surface: 72.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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.