MMsINC Database Search


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MMsINC code: MMs01629645

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S₂

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H17N3O3S2/c1-20(2)25(22,23)12-7-8-17(19-9-12)24-11-16(21)14-10-18-15-6-4-3-5-13(14)15/h3-10,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8912 kcal/mol

Physical Properties
Molecular Weight: 375.473 g/mol	logS: -3.76211	SlogP: 2.7882	Reactive groups: 0

Topological Properties
Globularity: 0.0245784	Sterimol/B1: 2.23655	Sterimol/B2: 2.86387	Sterimol/B3: 4.51289
Sterimol/B4: 6.90277	Sterimol/L: 19.8851

Surface and Volume Properties
Accessible surface: 611.589	Positive charged surface: 359.294	Negative charged surface: 247.282	Volume: 334.125
Hydrophobic surface: 436.996	Hydrophilic surface: 174.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.