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MMsINC code: MMs01065282

Type: Ionized
Formula: C₁₉H₂₅N₄OS+

SMILES:

S(C)c1nc(C)c(cn1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H24N4OS/c1-14-17(12-20-19(21-14)25-2)18(24)22-16-8-10-23(11-9-16)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2616 kcal/mol

Physical Properties
Molecular Weight: 357.502 g/mol	logS: -4.56418	SlogP: 1.75062	Reactive groups: 0

Topological Properties
Globularity: 0.0638219	Sterimol/B1: 2.23447	Sterimol/B2: 3.45413	Sterimol/B3: 4.95385
Sterimol/B4: 7.49303	Sterimol/L: 19.8087

Surface and Volume Properties
Accessible surface: 653.563	Positive charged surface: 439.68	Negative charged surface: 213.883	Volume: 358.625
Hydrophobic surface: 527.127	Hydrophilic surface: 126.436

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:

MMs01065281
CHEMDIV-ZINC06938006