MMsINC Database Search


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MMsINC code: MMs03005072

Type: Neutral
Formula: C₁₂H₁₇NS

SMILES:

S=C(N(CC)CC)Cc1ccccc1

InChI:

InChI=1/C12H17NS/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2032 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -3.61281	SlogP: 2.89827	Reactive groups: 0

Topological Properties
Globularity: 0.119414	Sterimol/B1: 2.21634	Sterimol/B2: 3.22526	Sterimol/B3: 3.65048
Sterimol/B4: 6.55288	Sterimol/L: 12.1844

Surface and Volume Properties
Accessible surface: 431.905	Positive charged surface: 273.242	Negative charged surface: 158.663	Volume: 224.625
Hydrophobic surface: 349.345	Hydrophilic surface: 82.56

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.