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MMsINC code: MMs00979471

Type: Ionized
Formula: C₂₁H₂₇N₄O₂S+

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1CCN(CC1)C)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C21H26N4O2S/c1-23-10-12-25(13-11-23)9-5-8-22-20(26)18-14-16-19(28-18)15-6-3-4-7-17(15)24(2)21(16)27/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1841 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -4.07336	SlogP: 0.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0462612	Sterimol/B1: 2.45163	Sterimol/B2: 4.08781	Sterimol/B3: 4.21994
Sterimol/B4: 7.33706	Sterimol/L: 21.0103

Surface and Volume Properties
Accessible surface: 691.122	Positive charged surface: 509.02	Negative charged surface: 182.102	Volume: 389.5
Hydrophobic surface: 579.356	Hydrophilic surface: 111.766

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:

MMs00979470
CHEMDIV-ZINC05022401