MMsINC Database Search


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MMsINC code: MMs01344291

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1cc2c([nH]nc2)cc1

InChI:

InChI=1/C18H18N4O4S/c23-18(20-15-4-5-17-14(10-15)12-19-21-17)13-2-1-3-16(11-13)27(24,25)22-6-8-26-9-7-22/h1-5,10-12H,6-9H2,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.218 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -3.84263	SlogP: 1.8361	Reactive groups: 0

Topological Properties
Globularity: 0.0292788	Sterimol/B1: 2.43623	Sterimol/B2: 2.75448	Sterimol/B3: 4.68226
Sterimol/B4: 8.35229	Sterimol/L: 18.1974

Surface and Volume Properties
Accessible surface: 614.68	Positive charged surface: 384.254	Negative charged surface: 224.456	Volume: 334.5
Hydrophobic surface: 449.305	Hydrophilic surface: 165.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.