MMsINC Database Search


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MMsINC code: MMs01513711

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C2CC(=O)N(Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C21H22ClN3O4S/c22-17-6-8-18(9-7-17)30(28,29)24-12-10-23(11-13-24)19-14-20(26)25(21(19)27)15-16-4-2-1-3-5-16/h1-9,19H,10-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9077 kcal/mol

Physical Properties
Molecular Weight: 447.943 g/mol	logS: -4.33201	SlogP: 2.2404	Reactive groups: 0

Topological Properties
Globularity: 0.267219	Sterimol/B1: 2.89805	Sterimol/B2: 3.35687	Sterimol/B3: 5.34233
Sterimol/B4: 8.77664	Sterimol/L: 12.7329

Surface and Volume Properties
Accessible surface: 591.842	Positive charged surface: 316.702	Negative charged surface: 275.14	Volume: 390.625
Hydrophobic surface: 465.299	Hydrophilic surface: 126.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.