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MMsINC code: MMs01512443

Type: Neutral
Formula: C₂₀H₂₅ClN₃O₃S+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C20H24ClN3O3S/c1-16-6-8-18(9-7-16)28(26,27)24-12-10-23(11-13-24)15-20(25)22-14-17-4-2-3-5-19(17)21/h2-9H,10-15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2859 kcal/mol

Physical Properties
Molecular Weight: 422.957 g/mol	logS: -4.46946	SlogP: 1.12042	Reactive groups: 0

Topological Properties
Globularity: 0.101349	Sterimol/B1: 2.14223	Sterimol/B2: 4.14435	Sterimol/B3: 4.22498
Sterimol/B4: 9.42465	Sterimol/L: 17.1915

Surface and Volume Properties
Accessible surface: 675.996	Positive charged surface: 402.835	Negative charged surface: 273.16	Volume: 390.375
Hydrophobic surface: 548.671	Hydrophilic surface: 127.325

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

MMs01512444
ENAMINE-ZINC03567837