MMsINC Database Search


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MMsINC code: MMs01152453

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H19N3OS/c1-15(17-7-3-2-4-8-17)24-19(12-18-9-11-26-21(18)24)20(25)23-14-16-6-5-10-22-13-16/h2-13,15H,14H2,1H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.35 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.89096	SlogP: 4.999	Reactive groups: 0

Topological Properties
Globularity: 0.110541	Sterimol/B1: 2.29086	Sterimol/B2: 5.26848	Sterimol/B3: 5.57224
Sterimol/B4: 6.03543	Sterimol/L: 15.06

Surface and Volume Properties
Accessible surface: 586.407	Positive charged surface: 346.871	Negative charged surface: 233.755	Volume: 345
Hydrophobic surface: 512.176	Hydrophilic surface: 74.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.