MMsINC Database Search


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MMsINC code: MMs00605386

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S=C(N1CCN(CC1)c1ccccc1C)c1ccc(O)cc1

InChI:

InChI=1/C18H20N2OS/c1-14-4-2-3-5-17(14)19-10-12-20(13-11-19)18(22)15-6-8-16(21)9-7-15/h2-9,21H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.948 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.56603	SlogP: 3.19832	Reactive groups: 0

Topological Properties
Globularity: 0.14347	Sterimol/B1: 2.32233	Sterimol/B2: 3.90079	Sterimol/B3: 5.20617
Sterimol/B4: 6.27131	Sterimol/L: 15.6049

Surface and Volume Properties
Accessible surface: 556.218	Positive charged surface: 335.127	Negative charged surface: 221.091	Volume: 308.25
Hydrophobic surface: 434.632	Hydrophilic surface: 121.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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.