MMsINC Database Search


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MMsINC code: MMs03232528

Type: Neutral
Formula: C₁₁H₁₅NS

SMILES:

S=C(NCC(C)C)c1ccccc1

InChI:

InChI=1/C11H15NS/c1-9(2)8-12-11(13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9651 kcal/mol

Physical Properties
Molecular Weight: 193.314 g/mol	logS: -3.49672	SlogP: 2.6077	Reactive groups: 0

Topological Properties
Globularity: 0.0369336	Sterimol/B1: 2.63889	Sterimol/B2: 3.88837	Sterimol/B3: 4.29054
Sterimol/B4: 4.51275	Sterimol/L: 13.4428

Surface and Volume Properties
Accessible surface: 418.594	Positive charged surface: 241.851	Negative charged surface: 176.743	Volume: 206.375
Hydrophobic surface: 308.393	Hydrophilic surface: 110.201

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.