MMsINC Database Search


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MMsINC code: MMs02526406

Type: Neutral
Formula: C₁₉H₂₁N₅O₃S₂

SMILES:

s1c2cc(S(=O)(=O)NCC(=O)N3CCN(CC3)c3ncccc3)ccc2nc1C

InChI:

InChI=1/C19H21N5O3S2/c1-14-22-16-6-5-15(12-17(16)28-14)29(26,27)21-13-19(25)24-10-8-23(9-11-24)18-4-2-3-7-20-18/h2-7,12,21H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.48 kcal/mol

Physical Properties
Molecular Weight: 431.541 g/mol	logS: -2.89055	SlogP: 1.62682	Reactive groups: 0

Topological Properties
Globularity: 0.0459144	Sterimol/B1: 2.32603	Sterimol/B2: 3.55578	Sterimol/B3: 5.0714
Sterimol/B4: 9.54033	Sterimol/L: 18.854

Surface and Volume Properties
Accessible surface: 683.225	Positive charged surface: 418.087	Negative charged surface: 265.138	Volume: 376.625
Hydrophobic surface: 522.441	Hydrophilic surface: 160.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.