MMsINC Database Search


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MMsINC code: MMs03036907

Type: Neutral
Formula: C₂₁H₂₁N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1ccccc1)Cc1cccnc1

InChI:

InChI=1/C21H21N3OS/c1-25-20-11-9-19(10-12-20)23-21(26)24(15-17-6-3-2-4-7-17)16-18-8-5-13-22-14-18/h2-14H,15-16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.827 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.10382	SlogP: 5.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0886601	Sterimol/B1: 3.32404	Sterimol/B2: 4.35356	Sterimol/B3: 5.72906
Sterimol/B4: 8.43199	Sterimol/L: 16.2657

Surface and Volume Properties
Accessible surface: 622.185	Positive charged surface: 396.173	Negative charged surface: 226.011	Volume: 359
Hydrophobic surface: 541.02	Hydrophilic surface: 81.165

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.