MMsINC Database Search


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MMsINC code: MMs00204969

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccncc2)cc(Cl)c1

InChI:

InChI=1/C20H17Cl2N3O3S/c21-16-10-17(22)12-18(11-16)25(29(27,28)19-4-2-1-3-5-19)14-20(26)24-13-15-6-8-23-9-7-15/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)=71.2599 kcal/mol

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

Topological Properties
Globularity: 0.0963022	Sterimol/B1: 2.86086	Sterimol/B2: 4.40608	Sterimol/B3: 4.86822
Sterimol/B4: 10.4287	Sterimol/L: 16.7212

Surface and Volume Properties
Accessible surface: 691.189	Positive charged surface: 346.063	Negative charged surface: 345.126	Volume: 383.625
Hydrophobic surface: 588.216	Hydrophilic surface: 102.973

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.