MMsINC Database Search


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MMsINC code: MMs01138134

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H19N3OS/c1-15(16-7-3-2-4-8-16)24-19(13-17-10-12-26-21(17)24)20(25)23-14-18-9-5-6-11-22-18/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)=122.483 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.04388	SlogP: 4.999	Reactive groups: 0

Topological Properties
Globularity: 0.107903	Sterimol/B1: 2.29164	Sterimol/B2: 5.28525	Sterimol/B3: 5.73986
Sterimol/B4: 5.92519	Sterimol/L: 15.1482

Surface and Volume Properties
Accessible surface: 588.378	Positive charged surface: 336.821	Negative charged surface: 245.519	Volume: 345.625
Hydrophobic surface: 518.895	Hydrophilic surface: 69.483

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.