MMsINC Database Search


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MMsINC code: MMs03222292

Type: Neutral
Formula: C₁₁H₁₇NS

SMILES:

S=C=NC1(C2CC(CC2)C1(C)C)C

InChI:

InChI=1/C11H17NS/c1-10(2)8-4-5-9(6-8)11(10,3)12-7-13/h8-9H,4-6H2,1-3H3/t8-,9+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.446 kcal/mol

Physical Properties
Molecular Weight: 195.33 g/mol	logS: -3.04623	SlogP: 3.304	Reactive groups: 1

Topological Properties
Globularity: 0.675354	Sterimol/B1: 2.10118	Sterimol/B2: 3.02502	Sterimol/B3: 4.4826
Sterimol/B4: 6.58326	Sterimol/L: 11.0337

Surface and Volume Properties
Accessible surface: 378.066	Positive charged surface: 225.253	Negative charged surface: 152.813	Volume: 201.5
Hydrophobic surface: 241.125	Hydrophilic surface: 136.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.