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MMsINC code: MMs01680323

Type: Ionized
Formula: C₁₇H₂₂N₅OS+

SMILES:

S(C)c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H21N5OS/c1-24-15-6-3-2-5-14(15)20-16(23)13-21-9-11-22(12-10-21)17-18-7-4-8-19-17/h2-8H,9-13H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4983 kcal/mol

Physical Properties
Molecular Weight: 344.463 g/mol	logS: -3.85706	SlogP: 0.5421	Reactive groups: 0

Topological Properties
Globularity: 0.0643276	Sterimol/B1: 2.56738	Sterimol/B2: 3.84326	Sterimol/B3: 4.91689
Sterimol/B4: 7.76449	Sterimol/L: 18.9775

Surface and Volume Properties
Accessible surface: 624.988	Positive charged surface: 450.022	Negative charged surface: 174.966	Volume: 334.75
Hydrophobic surface: 503.932	Hydrophilic surface: 121.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01680322
ENAMINE-ZINC06589277