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MMsINC code: MMs01678919

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₃O₃S+

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C[NH2+]Cc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C16H17Cl2N3O3S/c17-13-4-3-12(15(18)7-13)9-21-16(22)10-20-8-11-1-5-14(6-2-11)25(19,23)24/h1-7,20H,8-10H2,(H,21,22)(H2,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6454 kcal/mol

Physical Properties
Molecular Weight: 403.31 g/mol	logS: -4.73665	SlogP: 1.5534	Reactive groups: 0

Topological Properties
Globularity: 0.0364501	Sterimol/B1: 3.46165	Sterimol/B2: 3.63004	Sterimol/B3: 4.08093
Sterimol/B4: 5.11926	Sterimol/L: 21.7279

Surface and Volume Properties
Accessible surface: 660.126	Positive charged surface: 316.952	Negative charged surface: 343.173	Volume: 343.5
Hydrophobic surface: 446.676	Hydrophilic surface: 213.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01678920
ENAMINE-ZINC06587182