MMsINC Database Search


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MMsINC code: MMs03232674

Type: Neutral
Formula: C₁₀H₁₅NS

SMILES:

S(C(C)C)CCc1ccncc1

InChI:

InChI=1/C10H15NS/c1-9(2)12-8-5-10-3-6-11-7-4-10/h3-4,6-7,9H,5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0556 kcal/mol

Physical Properties
Molecular Weight: 181.303 g/mol	logS: -1.80807	SlogP: 2.76567	Reactive groups: 0

Topological Properties
Globularity: 0.075217	Sterimol/B1: 2.32771	Sterimol/B2: 2.50631	Sterimol/B3: 4.12645
Sterimol/B4: 4.93742	Sterimol/L: 13.1241

Surface and Volume Properties
Accessible surface: 411.116	Positive charged surface: 291.462	Negative charged surface: 119.654	Volume: 195.5
Hydrophobic surface: 325.807	Hydrophilic surface: 85.309

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.