MMsINC Database Search


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MMsINC code: MMs02743941

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccccc2OC)cc1

InChI:

InChI=1/C19H17N3O4S2/c1-26-17-5-3-2-4-14(17)6-11-18(23)21-15-7-9-16(10-8-15)28(24,25)22-19-20-12-13-27-19/h2-13H,1H3,(H,20,22)(H,21,23)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5262 kcal/mol

Physical Properties
Molecular Weight: 415.494 g/mol	logS: -5.04428	SlogP: 3.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0207755	Sterimol/B1: 2.86421	Sterimol/B2: 3.25197	Sterimol/B3: 4.03319
Sterimol/B4: 7.402	Sterimol/L: 19.48

Surface and Volume Properties
Accessible surface: 659.252	Positive charged surface: 374.201	Negative charged surface: 285.051	Volume: 356.375
Hydrophobic surface: 494.648	Hydrophilic surface: 164.604

Pharmacophoric Properties
Hydrogen bond donors: 2	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.