MMsINC Database Search


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MMsINC code: MMs00564430

Type: Neutral
Formula: C₂₀H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C20H21N5O2S/c26-17(13-28-20-23-16-5-4-10-21-18(16)24-20)22-15-8-6-14(7-9-15)19(27)25-11-2-1-3-12-25/h4-10H,1-3,11-13H2,(H,22,26)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0304 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -6.19736	SlogP: 3.3148	Reactive groups: 0

Topological Properties
Globularity: 0.017008	Sterimol/B1: 3.10124	Sterimol/B2: 3.35113	Sterimol/B3: 3.76403
Sterimol/B4: 5.14202	Sterimol/L: 22.4758

Surface and Volume Properties
Accessible surface: 674.331	Positive charged surface: 441.821	Negative charged surface: 232.511	Volume: 362.25
Hydrophobic surface: 485.111	Hydrophilic surface: 189.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.