MMsINC Database Search


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MMsINC code: MMs00986615

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

S(C)c1cc(NC(=O)CN(S(=O)(=O)c2c3ncccc3ccc2)C)ccc1

InChI:

InChI=1/C19H19N3O3S2/c1-22(13-18(23)21-15-8-4-9-16(12-15)26-2)27(24,25)17-10-3-6-14-7-5-11-20-19(14)17/h3-12H,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6138 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -4.90481	SlogP: 3.2159	Reactive groups: 0

Topological Properties
Globularity: 0.0472561	Sterimol/B1: 2.78654	Sterimol/B2: 4.09007	Sterimol/B3: 4.13794
Sterimol/B4: 7.19888	Sterimol/L: 20.0636

Surface and Volume Properties
Accessible surface: 638.16	Positive charged surface: 361.706	Negative charged surface: 271.029	Volume: 359.5
Hydrophobic surface: 501.302	Hydrophilic surface: 136.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.