MMsINC Database Search


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MMsINC code: MMs01336317

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc2[nH]ncc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6023 kcal/mol

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

Topological Properties
Globularity: 0.0388883	Sterimol/B1: 2.32844	Sterimol/B2: 3.8854	Sterimol/B3: 4.20943
Sterimol/B4: 6.35835	Sterimol/L: 19.1305

Surface and Volume Properties
Accessible surface: 608.126	Positive charged surface: 384.506	Negative charged surface: 218.5	Volume: 335.5
Hydrophobic surface: 445.399	Hydrophilic surface: 162.727

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.