MMsINC Database Search


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MMsINC code: MMs03698868

Type: Neutral
Formula: C₁₉H₁₉N₄O₂S+

SMILES:

S(CC(=O)NC1CC1)c1nc2c(cccc2)c(c1)C(=O)c1[n+](cc[nH]1)C

InChI:

InChI=1/C19H18N4O2S/c1-23-9-8-20-19(23)18(25)14-10-17(22-15-5-3-2-4-13(14)15)26-11-16(24)21-12-6-7-12/h2-5,8-10,12H,6-7,11H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.511 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.4095	SlogP: 2.3483	Reactive groups: 0

Topological Properties
Globularity: 0.0469549	Sterimol/B1: 2.29107	Sterimol/B2: 2.76452	Sterimol/B3: 5.76513
Sterimol/B4: 8.46279	Sterimol/L: 18.7331

Surface and Volume Properties
Accessible surface: 649.512	Positive charged surface: 445.586	Negative charged surface: 201.394	Volume: 344.75
Hydrophobic surface: 392.959	Hydrophilic surface: 256.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.