MMsINC Database Search


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MMsINC code: MMs03819338

Type: Ionized
Formula: C₁₉H₁₉N₄S+

SMILES:

s1c2cc(ccc2nc1-n1cccc1C[NH2+]Cc1ncccc1)C

InChI:

InChI=1/C19H18N4S/c1-14-7-8-17-18(11-14)24-19(22-17)23-10-4-6-16(23)13-20-12-15-5-2-3-9-21-15/h2-11,20H,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5794 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -3.83845	SlogP: 3.58682	Reactive groups: 0

Topological Properties
Globularity: 0.100192	Sterimol/B1: 3.16894	Sterimol/B2: 3.26745	Sterimol/B3: 4.35097
Sterimol/B4: 9.58701	Sterimol/L: 14.219

Surface and Volume Properties
Accessible surface: 579.367	Positive charged surface: 357.2	Negative charged surface: 222.167	Volume: 330.5
Hydrophobic surface: 514.869	Hydrophilic surface: 64.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03819337
PUBCHEM-ZINC06614212