MMsINC Database Search


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MMsINC code: MMs02170723

Type: Neutral
Formula: C₁₃H₂₀N₂OS

SMILES:

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

InChI:

InChI=1/C13H20N2OS/c1-13(2,3)10-4-6-11(7-5-10)15-12(17)14-8-9-16/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9138 kcal/mol

Physical Properties
Molecular Weight: 252.382 g/mol	logS: -4.46187	SlogP: 2.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0500487	Sterimol/B1: 2.23247	Sterimol/B2: 2.98703	Sterimol/B3: 4.83324
Sterimol/B4: 4.86807	Sterimol/L: 15.8417

Surface and Volume Properties
Accessible surface: 499.43	Positive charged surface: 339.461	Negative charged surface: 159.968	Volume: 257.5
Hydrophobic surface: 310.765	Hydrophilic surface: 188.665

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.