MMsINC Database Search


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MMsINC code: MMs03236609

Type: Neutral
Formula: C₁₂H₁₇NS

SMILES:

S=C(NCCCC)Cc1ccccc1

InChI:

InChI=1/C12H17NS/c1-2-3-9-13-12(14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5432 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -3.87164	SlogP: 2.94617	Reactive groups: 0

Topological Properties
Globularity: 0.0569366	Sterimol/B1: 3.40948	Sterimol/B2: 3.6204	Sterimol/B3: 3.62142
Sterimol/B4: 3.62594	Sterimol/L: 15.8101

Surface and Volume Properties
Accessible surface: 459.155	Positive charged surface: 302.606	Negative charged surface: 156.549	Volume: 223.375
Hydrophobic surface: 373.75	Hydrophilic surface: 85.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.