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MMsINC code: MMs01497658

Type: Neutral
Formula: C₂₀H₂₅ClN₃O₃S+

SMILES:

Clc1ccc(cc1)CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C20H24ClN3O3S/c1-16-2-8-19(9-3-16)28(26,27)24-12-10-23(11-13-24)15-20(25)22-14-17-4-6-18(21)7-5-17/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)=74.868 kcal/mol

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

Topological Properties
Globularity: 0.0951044	Sterimol/B1: 2.1292	Sterimol/B2: 3.42258	Sterimol/B3: 4.26509
Sterimol/B4: 9.43134	Sterimol/L: 18.0814

Surface and Volume Properties
Accessible surface: 683.219	Positive charged surface: 401.194	Negative charged surface: 282.025	Volume: 388
Hydrophobic surface: 554.754	Hydrophilic surface: 128.465

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

MMs01497659
ENAMINE-ZINC03538976