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MMsINC code: MMs03773929

Type: Ionized
Formula: C₁₉H₂₁N₄O₂S+

SMILES:

S(C)c1ccccc1NC(=O)C[NH+](CC1=NC(=O)c2c(N1)cccc2)C

InChI:

InChI=1/C19H20N4O2S/c1-23(12-18(24)21-15-9-5-6-10-16(15)26-2)11-17-20-14-8-4-3-7-13(14)19(25)22-17/h3-10H,11-12H2,1-2H3,(H,21,24)(H,20,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9789 kcal/mol

Physical Properties
Molecular Weight: 369.469 g/mol	logS: -5.08278	SlogP: 1.5261	Reactive groups: 0

Topological Properties
Globularity: 0.0213962	Sterimol/B1: 1.969	Sterimol/B2: 4.19242	Sterimol/B3: 4.86574
Sterimol/B4: 5.97372	Sterimol/L: 19.6539

Surface and Volume Properties
Accessible surface: 652.73	Positive charged surface: 400.436	Negative charged surface: 252.294	Volume: 354.5
Hydrophobic surface: 481.954	Hydrophilic surface: 170.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03773928
PUBCHEM-ZINC06504858