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MMsINC code: MMs01723543

Type: Neutral
Formula: C₁₇H₂₁ClN₃O₃S₂+

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C[NH2+]Cc1sccc1

InChI:

InChI=1/C17H20ClN3O3S2/c18-15-6-5-14(26(23,24)21-7-1-2-8-21)10-16(15)20-17(22)12-19-11-13-4-3-9-25-13/h3-6,9-10,19H,1-2,7-8,11-12H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7637 kcal/mol

Physical Properties
Molecular Weight: 414.958 g/mol	logS: -4.10432	SlogP: 2.1545	Reactive groups: 0

Topological Properties
Globularity: 0.0554527	Sterimol/B1: 3.33046	Sterimol/B2: 3.79495	Sterimol/B3: 4.49797
Sterimol/B4: 8.02701	Sterimol/L: 18.1472

Surface and Volume Properties
Accessible surface: 666.676	Positive charged surface: 367.072	Negative charged surface: 299.604	Volume: 361.375
Hydrophobic surface: 532.675	Hydrophilic surface: 134.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01723544
ENAMINE-ZINC07158368