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MMsINC code: MMs01497938

Type: Neutral
Formula: C₁₇H₂₁ClN₃O₃S₂+

SMILES:

Clc1ccc(cc1)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H20ClN3O3S2/c18-15-5-3-14(4-6-15)12-19-16(22)13-20-7-9-21(10-8-20)26(23,24)17-2-1-11-25-17/h1-6,11H,7-10,12-13H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6175 kcal/mol

Physical Properties
Molecular Weight: 414.958 g/mol	logS: -3.96055	SlogP: 0.8735	Reactive groups: 0

Topological Properties
Globularity: 0.042899	Sterimol/B1: 2.5558	Sterimol/B2: 3.30838	Sterimol/B3: 3.91739
Sterimol/B4: 7.13479	Sterimol/L: 20.3797

Surface and Volume Properties
Accessible surface: 669.356	Positive charged surface: 361.438	Negative charged surface: 307.918	Volume: 363.375
Hydrophobic surface: 546.128	Hydrophilic surface: 123.228

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

MMs01497939
ENAMINE-ZINC03539117