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MMsINC code: MMs01526834

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₅S

SMILES:

Clc1ccc(S(=O)(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)12-6-4-3-5-7-12)20-28(26,27)13-8-9-15(19)14(10-13)18(24)25/h3-10,20H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.828 kcal/mol

Physical Properties
Molecular Weight: 421.861 g/mol	logS: -4.38298	SlogP: 2.4416	Reactive groups: 0

Topological Properties
Globularity: 0.202559	Sterimol/B1: 2.03452	Sterimol/B2: 4.26053	Sterimol/B3: 5.00709
Sterimol/B4: 10.0826	Sterimol/L: 12.6525

Surface and Volume Properties
Accessible surface: 608.376	Positive charged surface: 319.299	Negative charged surface: 289.076	Volume: 348.25
Hydrophobic surface: 442.897	Hydrophilic surface: 165.479

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01526835
ENAMINE-ZINC03884806