MMsINC Database Search


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MMsINC code: MMs01428238

Type: Neutral
Formula: C₂₁H₂₀N₂OS

SMILES:

S=C(Nc1cc(ccc1)CC)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H20N2OS/c1-2-16-7-6-8-18(15-16)23-21(25)22-17-11-13-20(14-12-17)24-19-9-4-3-5-10-19/h3-15H,2H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.046 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -7.24054	SlogP: 5.85017	Reactive groups: 0

Topological Properties
Globularity: 0.06789	Sterimol/B1: 2.82237	Sterimol/B2: 3.13107	Sterimol/B3: 5.81323
Sterimol/B4: 6.23319	Sterimol/L: 19.0736

Surface and Volume Properties
Accessible surface: 634.701	Positive charged surface: 372.177	Negative charged surface: 262.524	Volume: 343.625
Hydrophobic surface: 528.53	Hydrophilic surface: 106.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.