MMsINC Database Search


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MMsINC code: MMs02798583

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)Nc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C20H21N3O4S2/c24-28(25,22-19-8-4-6-16-7-5-13-21-20(16)19)17-9-11-18(12-10-17)29(26,27)23-14-2-1-3-15-23/h4-13,22H,1-3,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5967 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -4.30297	SlogP: 3.2102	Reactive groups: 0

Topological Properties
Globularity: 0.121967	Sterimol/B1: 2.8962	Sterimol/B2: 3.27723	Sterimol/B3: 6.70305
Sterimol/B4: 7.11001	Sterimol/L: 17.2068

Surface and Volume Properties
Accessible surface: 647.681	Positive charged surface: 383.126	Negative charged surface: 259.402	Volume: 371.5
Hydrophobic surface: 502.902	Hydrophilic surface: 144.779

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.