MMsINC Database Search


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MMsINC code: MMs00204996

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2cccnc2)ccc1Cl

InChI:

InChI=1/C20H17Cl2N3O3S/c21-18-9-8-16(11-19(18)22)25(29(27,28)17-6-2-1-3-7-17)14-20(26)24-13-15-5-4-10-23-12-15/h1-12H,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6542 kcal/mol

Physical Properties
Molecular Weight: 450.346 g/mol	logS: -5.27321	SlogP: 4.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0893067	Sterimol/B1: 2.80337	Sterimol/B2: 4.38542	Sterimol/B3: 4.87196
Sterimol/B4: 11.1503	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 688.068	Positive charged surface: 346.833	Negative charged surface: 341.235	Volume: 382.25
Hydrophobic surface: 584.487	Hydrophilic surface: 103.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.