MMsINC Database Search


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MMsINC code: MMs00250844

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S(Cc1ccc(cc1)C)c1nc(cc(n1)NCc1ccc(OC)cc1)C

InChI:

InChI=1/C21H23N3OS/c1-15-4-6-18(7-5-15)14-26-21-23-16(2)12-20(24-21)22-13-17-8-10-19(25-3)11-9-17/h4-12H,13-14H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4134 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -6.39209	SlogP: 5.53924	Reactive groups: 0

Topological Properties
Globularity: 0.0364922	Sterimol/B1: 2.3937	Sterimol/B2: 3.71707	Sterimol/B3: 4.02144
Sterimol/B4: 8.32882	Sterimol/L: 22.4952

Surface and Volume Properties
Accessible surface: 701.284	Positive charged surface: 449.387	Negative charged surface: 251.897	Volume: 367.375
Hydrophobic surface: 593.105	Hydrophilic surface: 108.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.