MMsINC Database Search


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MMsINC code: MMs00229911

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃S

SMILES:

s1cccc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccncc1

InChI:

InChI=1/C19H21N3O3S/c1-21(2)10-4-11-22-16(13-6-8-20-9-7-13)15(18(24)19(22)25)17(23)14-5-3-12-26-14/h3,5-9,12,15-16H,4,10-11H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7347 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -2.40913	SlogP: 2.1418	Reactive groups: 0

Topological Properties
Globularity: 0.109173	Sterimol/B1: 3.57595	Sterimol/B2: 3.927	Sterimol/B3: 4.0267
Sterimol/B4: 6.3462	Sterimol/L: 15.392

Surface and Volume Properties
Accessible surface: 562.792	Positive charged surface: 380.558	Negative charged surface: 182.234	Volume: 345.125
Hydrophobic surface: 442.729	Hydrophilic surface: 120.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00229910
ASINEX-ZINC01165623