MMsINC Database Search


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MMsINC code: MMs02024462

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H17N3O3S2/c1-23-15-4-6-16(7-5-15)25(21,22)19-10-8-14-12-24-17(20-14)13-3-2-9-18-11-13/h2-7,9,11-12,19H,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0237 kcal/mol

Physical Properties
Molecular Weight: 375.473 g/mol	logS: -3.55268	SlogP: 2.73467	Reactive groups: 0

Topological Properties
Globularity: 0.0619417	Sterimol/B1: 2.49087	Sterimol/B2: 3.34941	Sterimol/B3: 3.82298
Sterimol/B4: 9.73433	Sterimol/L: 14.5973

Surface and Volume Properties
Accessible surface: 627.491	Positive charged surface: 386.569	Negative charged surface: 240.922	Volume: 331.5
Hydrophobic surface: 506.336	Hydrophilic surface: 121.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.