MMsINC Database Search


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MMsINC code: MMs02158069

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(Nc1ccc(cc1)C(C)C)NCCO

InChI:

InChI=1/C12H18N2OS/c1-9(2)10-3-5-11(6-4-10)14-12(16)13-7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7165 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -3.94665	SlogP: 2.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0497287	Sterimol/B1: 2.50458	Sterimol/B2: 3.30595	Sterimol/B3: 4.24149
Sterimol/B4: 4.43124	Sterimol/L: 15.8465

Surface and Volume Properties
Accessible surface: 489.339	Positive charged surface: 332.27	Negative charged surface: 157.069	Volume: 240.375
Hydrophobic surface: 309.321	Hydrophilic surface: 180.018

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.