MMsINC Database Search


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MMsINC code: MMs02934286

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O₃S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19Cl2N3O3S/c1-24(2)28(26,27)18-9-14(15(20)10-16(18)21)19(25)22-8-7-12-11-23-17-6-4-3-5-13(12)17/h3-6,9-11,23H,7-8H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9537 kcal/mol

Physical Properties
Molecular Weight: 440.351 g/mol	logS: -5.03242	SlogP: 3.69747	Reactive groups: 0

Topological Properties
Globularity: 0.0693935	Sterimol/B1: 3.54591	Sterimol/B2: 4.2377	Sterimol/B3: 4.35035
Sterimol/B4: 7.1043	Sterimol/L: 18.5049

Surface and Volume Properties
Accessible surface: 658.485	Positive charged surface: 366.986	Negative charged surface: 287.032	Volume: 373.25
Hydrophobic surface: 524.786	Hydrophilic surface: 133.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.