MMsINC Database Search


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MMsINC code: MMs02530821

Type: Neutral
Formula: C₂₁H₂₉N₃O₄S₂

SMILES:

S(=O)(=O)(N(CC)C1CCCCC1)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1

InChI:

InChI=1/C21H29N3O4S2/c1-2-24(19-6-4-3-5-7-19)30(27,28)21-10-8-20(9-11-21)29(25,26)23-17-14-18-12-15-22-16-13-18/h8-13,15-16,19,23H,2-7,14,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3539 kcal/mol

Physical Properties
Molecular Weight: 451.612 g/mol	logS: -3.506	SlogP: 2.94587	Reactive groups: 0

Topological Properties
Globularity: 0.0520151	Sterimol/B1: 2.11216	Sterimol/B2: 3.35656	Sterimol/B3: 4.97273
Sterimol/B4: 8.82729	Sterimol/L: 19.3741

Surface and Volume Properties
Accessible surface: 709.258	Positive charged surface: 452.583	Negative charged surface: 256.674	Volume: 412.625
Hydrophobic surface: 538.63	Hydrophilic surface: 170.628

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.