MMsINC Database Search


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MMsINC code: MMs01202505

Type: Neutral
Formula: C₂₁H₂₁N₅OS

SMILES:

s1ccnc1CN(C(=O)c1cc2c(nc1)cccc2)Cc1c(n(nc1C)C)C

InChI:

InChI=1/C21H21N5OS/c1-14-18(15(2)25(3)24-14)12-26(13-20-22-8-9-28-20)21(27)17-10-16-6-4-5-7-19(16)23-11-17/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.401 kcal/mol

Physical Properties
Molecular Weight: 391.499 g/mol	logS: -3.20764	SlogP: 4.77624	Reactive groups: 0

Topological Properties
Globularity: 0.150957	Sterimol/B1: 2.30243	Sterimol/B2: 2.56672	Sterimol/B3: 6.65625
Sterimol/B4: 10.0836	Sterimol/L: 15.9508

Surface and Volume Properties
Accessible surface: 631.491	Positive charged surface: 396.773	Negative charged surface: 229.48	Volume: 369.875
Hydrophobic surface: 548.309	Hydrophilic surface: 83.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.