MMsINC Database Search


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MMsINC code: MMs00192648

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₃S

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C19H15ClN4O3S/c20-15-5-2-14(3-6-15)4-11-18(25)23-16-7-9-17(10-8-16)28(26,27)24-19-21-12-1-13-22-19/h1-13H,(H,23,25)(H,21,22,24)/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.787 kcal/mol

Physical Properties
Molecular Weight: 414.873 g/mol	logS: -5.76142	SlogP: 3.5827	Reactive groups: 0

Topological Properties
Globularity: 0.0237936	Sterimol/B1: 2.5394	Sterimol/B2: 2.88974	Sterimol/B3: 3.97477
Sterimol/B4: 8.1188	Sterimol/L: 19.6772

Surface and Volume Properties
Accessible surface: 657.88	Positive charged surface: 327.484	Negative charged surface: 330.396	Volume: 352.5
Hydrophobic surface: 495.84	Hydrophilic surface: 162.04

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.