MMsINC Database Search


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MMsINC code: MMs02218819

Type: Neutral
Formula: C₁₁H₁₃ClF₃N₃O₄S₃

SMILES:

Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CSCC(F)(F)F

InChI:

InChI=1/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5037 kcal/mol

Physical Properties
Molecular Weight: 439.887 g/mol	logS: -4.16024	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.145299	Sterimol/B1: 2.21498	Sterimol/B2: 4.03044	Sterimol/B3: 4.17784
Sterimol/B4: 9.55072	Sterimol/L: 14.369

Surface and Volume Properties
Accessible surface: 577.749	Positive charged surface: 251.358	Negative charged surface: 326.391	Volume: 306.625
Hydrophobic surface: 251.45	Hydrophilic surface: 326.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02218820
NCID-ZINC01530907