MMsINC Database Search


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MMsINC code: MMs02983965

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S=C(Nc1ccc(cc1)CC)N(Cc1cccnc1)Cc1occc1

InChI:

InChI=1/C20H21N3OS/c1-2-16-7-9-18(10-8-16)22-20(25)23(15-19-6-4-12-24-19)14-17-5-3-11-21-13-17/h3-13H,2,14-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.824 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -5.79415	SlogP: 5.16897	Reactive groups: 0

Topological Properties
Globularity: 0.0767191	Sterimol/B1: 3.83613	Sterimol/B2: 4.00384	Sterimol/B3: 6.24667
Sterimol/B4: 6.88977	Sterimol/L: 16.7552

Surface and Volume Properties
Accessible surface: 618.827	Positive charged surface: 372.872	Negative charged surface: 245.955	Volume: 346.875
Hydrophobic surface: 519.097	Hydrophilic surface: 99.73

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.