MMsINC Database Search


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MMsINC code: MMs00384812

Type: Neutral
Formula: C₂₀H₂₁N₅OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1nnc(n1C)-c1ccccc1N

InChI:

InChI=1/C20H21N5OS/c1-24-19(15-9-3-4-10-16(15)21)22-23-20(24)27-13-18(26)25-12-6-8-14-7-2-5-11-17(14)25/h2-5,7,9-11H,6,8,12-13,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.899 kcal/mol

Physical Properties
Molecular Weight: 379.488 g/mol	logS: -6.18315	SlogP: 3.49497	Reactive groups: 0

Topological Properties
Globularity: 0.0275792	Sterimol/B1: 2.45782	Sterimol/B2: 3.45032	Sterimol/B3: 3.5373
Sterimol/B4: 6.99937	Sterimol/L: 20.3432

Surface and Volume Properties
Accessible surface: 640.447	Positive charged surface: 406.646	Negative charged surface: 233.801	Volume: 357.5
Hydrophobic surface: 500.157	Hydrophilic surface: 140.29

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.