MMsINC Database Search


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MMsINC code: MMs00343380

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

s1cccc1C(=O)NCCNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3OS/c20-16(15-6-3-9-21-15)18-8-7-17-10-12-11-19-14-5-2-1-4-13(12)14/h1-6,9,11,17,19H,7-8,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.007 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -3.16242	SlogP: 3.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0391567	Sterimol/B1: 2.49004	Sterimol/B2: 2.8728	Sterimol/B3: 4.21391
Sterimol/B4: 6.83803	Sterimol/L: 18.6639

Surface and Volume Properties
Accessible surface: 570.979	Positive charged surface: 317.738	Negative charged surface: 248.246	Volume: 289.5
Hydrophobic surface: 455.852	Hydrophilic surface: 115.127

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00343381
ASINEX-ZINC04498151