MMsINC Database Search


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MMsINC code: MMs01306195

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₄O₃S

SMILES:

Clc1cc(cc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H12Cl2N4O3S/c18-12-8-11(9-13(19)10-12)16(24)22-14-2-4-15(5-3-14)27(25,26)23-17-20-6-1-7-21-17/h1-10H,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1278 kcal/mol

Physical Properties
Molecular Weight: 423.28 g/mol	logS: -5.98989	SlogP: 3.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0369652	Sterimol/B1: 2.97214	Sterimol/B2: 3.11757	Sterimol/B3: 4.00425
Sterimol/B4: 7.87902	Sterimol/L: 18.3243

Surface and Volume Properties
Accessible surface: 623.426	Positive charged surface: 276.266	Negative charged surface: 347.16	Volume: 338.375
Hydrophobic surface: 472.03	Hydrophilic surface: 151.396

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.