MMsINC Database Search


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MMsINC code: MMs00722534

Type: Neutral
Formula: C₁₃H₂₀N₂OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)NCCO

InChI:

InChI=1/C13H20N2OS/c1-2-3-4-11-5-7-12(8-6-11)15-13(17)14-9-10-16/h5-8,16H,2-4,9-10H2,1H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8363 kcal/mol

Physical Properties
Molecular Weight: 252.382 g/mol	logS: -4.46187	SlogP: 2.30787	Reactive groups: 0

Topological Properties
Globularity: 0.0411878	Sterimol/B1: 2.16745	Sterimol/B2: 2.9683	Sterimol/B3: 4.61746
Sterimol/B4: 4.96438	Sterimol/L: 18.0285

Surface and Volume Properties
Accessible surface: 525.883	Positive charged surface: 367.917	Negative charged surface: 157.965	Volume: 257
Hydrophobic surface: 364.58	Hydrophilic surface: 161.303

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.