MMsINC Database Search


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MMsINC code: MMs01945802

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(Cc1onc(n1)-c1ccc(cc1)C)C

InChI:

InChI=1/C17H15Cl2N3O3S/c1-11-3-5-12(6-4-11)17-20-16(25-21-17)10-22(2)26(23,24)15-9-13(18)7-8-14(15)19/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1933 kcal/mol

Physical Properties
Molecular Weight: 412.297 g/mol	logS: -6.80769	SlogP: 4.43892	Reactive groups: 0

Topological Properties
Globularity: 0.0388972	Sterimol/B1: 3.675	Sterimol/B2: 3.93588	Sterimol/B3: 4.66845
Sterimol/B4: 6.20871	Sterimol/L: 18.2564

Surface and Volume Properties
Accessible surface: 622.502	Positive charged surface: 293.879	Negative charged surface: 328.624	Volume: 340.875
Hydrophobic surface: 525.895	Hydrophilic surface: 96.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.