MMsINC Database Search


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MMsINC code: MMs00377651

Type: Ionized
Formula: C₂₀H₂₂ClN₂O₃S+

SMILES:

Clc1ccc(cc1)C(=O)c1c2CCCc2sc1NC(=O)C[NH+]1CCOCC1

InChI:

InChI=1/C20H21ClN2O3S/c21-14-6-4-13(5-7-14)19(25)18-15-2-1-3-16(15)27-20(18)22-17(24)12-23-8-10-26-11-9-23/h4-7H,1-3,8-12H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.633 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -5.09765	SlogP: 1.97474	Reactive groups: 0

Topological Properties
Globularity: 0.0517343	Sterimol/B1: 2.44453	Sterimol/B2: 2.91573	Sterimol/B3: 4.72955
Sterimol/B4: 8.40369	Sterimol/L: 18.7924

Surface and Volume Properties
Accessible surface: 656.31	Positive charged surface: 429.673	Negative charged surface: 226.637	Volume: 367.75
Hydrophobic surface: 565.065	Hydrophilic surface: 91.245

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

search links for this molecule:

Parent related molecule:

MMs00377650
ASINEX-ZINC04847619