MMsINC Database Search


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MMsINC code: MMs00247087

Type: Neutral
Formula: C₁₈H₁₉N₅OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nnc(n1CCC)-c1ncccc1

InChI:

InChI=1/C18H19N5OS/c1-2-12-23-17(15-10-6-7-11-19-15)21-22-18(23)25-13-16(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1478 kcal/mol

Physical Properties
Molecular Weight: 353.45 g/mol	logS: -5.42226	SlogP: 3.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0130412	Sterimol/B1: 2.10438	Sterimol/B2: 2.53569	Sterimol/B3: 2.91866
Sterimol/B4: 8.25296	Sterimol/L: 20.3402

Surface and Volume Properties
Accessible surface: 623.696	Positive charged surface: 383.486	Negative charged surface: 240.209	Volume: 337.5
Hydrophobic surface: 486.4	Hydrophilic surface: 137.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.