MMsINC Database Search


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MMsINC code: MMs00763134

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1ccc(C)c1C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C21H19N3OS/c1-13-10-12-26-21(13)19(24-17-5-3-4-11-22-17)16-9-8-15-7-6-14(2)23-18(15)20(16)25/h3-12,19,25H,1-2H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.622 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.27738	SlogP: 5.31074	Reactive groups: 0

Topological Properties
Globularity: 0.145201	Sterimol/B1: 2.86534	Sterimol/B2: 3.22617	Sterimol/B3: 6.07937
Sterimol/B4: 7.57828	Sterimol/L: 16.6

Surface and Volume Properties
Accessible surface: 605.919	Positive charged surface: 342.156	Negative charged surface: 258.227	Volume: 345.75
Hydrophobic surface: 538.319	Hydrophilic surface: 67.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.