MMsINC Database Search


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MMsINC code: MMs03430139

Type: Neutral
Formula: C₁₉H₂₂N₆O₃S

SMILES:

S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1N)C

InChI:

InChI=1/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.524 kcal/mol

Physical Properties
Molecular Weight: 414.49 g/mol	logS: -2.35041	SlogP: 1.479	Reactive groups: 0

Topological Properties
Globularity: 0.0754988	Sterimol/B1: 2.51328	Sterimol/B2: 3.17196	Sterimol/B3: 5.14907
Sterimol/B4: 7.69989	Sterimol/L: 19.2286

Surface and Volume Properties
Accessible surface: 667.174	Positive charged surface: 427.323	Negative charged surface: 233.327	Volume: 366.75
Hydrophobic surface: 462.758	Hydrophilic surface: 204.416

Pharmacophoric Properties
Hydrogen bond donors: 3	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.