MMsINC Database Search


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MMsINC code: MMs01852842

Type: Neutral
Formula: C₂₁H₁₈N₄O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1c2nc3c(nc2N(C1)Cc1ccccc1OC)cccc3

InChI:

InChI=1/C21H18N4O3S2/c1-28-18-10-5-2-7-15(18)13-24-14-25(30(26,27)19-11-6-12-29-19)21-20(24)22-16-8-3-4-9-17(16)23-21/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.903 kcal/mol

Physical Properties
Molecular Weight: 438.532 g/mol	logS: -4.60906	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0891819	Sterimol/B1: 3.80747	Sterimol/B2: 4.09536	Sterimol/B3: 4.39113
Sterimol/B4: 9.83512	Sterimol/L: 14.7731

Surface and Volume Properties
Accessible surface: 662.959	Positive charged surface: 370.19	Negative charged surface: 292.769	Volume: 381.5
Hydrophobic surface: 560.628	Hydrophilic surface: 102.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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.