MMsINC Database Search


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MMsINC code: MMs01807485

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1cc2OC(=O)N(c2cc1)C

InChI:

InChI=1/C18H17N3O4S/c1-21-16-7-6-13(10-17(16)25-18(21)22)26(23,24)20-9-8-12-11-19-15-5-3-2-4-14(12)15/h2-7,10-11,19-20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0911 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.01362	SlogP: 2.63747	Reactive groups: 0

Topological Properties
Globularity: 0.0995863	Sterimol/B1: 3.55066	Sterimol/B2: 3.98753	Sterimol/B3: 4.42265
Sterimol/B4: 7.55443	Sterimol/L: 16.8279

Surface and Volume Properties
Accessible surface: 605.836	Positive charged surface: 349.741	Negative charged surface: 251.547	Volume: 325.375
Hydrophobic surface: 406.615	Hydrophilic surface: 199.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.