MMsINC Database Search


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MMsINC code: MMs01563120

Type: Tautomer
Formula: C₁₉H₂₁ClN₄O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C19H21ClN4O3S/c1-4-11-24-17-8-6-5-7-16(17)21-19(24)22-18(25)14-12-13(9-10-15(14)20)28(26,27)23(2)3/h5-10,12H,4,11H2,1-3H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5405 kcal/mol

Physical Properties
Molecular Weight: 420.921 g/mol	logS: -5.44715	SlogP: 3.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0378488	Sterimol/B1: 2.0883	Sterimol/B2: 3.42076	Sterimol/B3: 3.70228
Sterimol/B4: 10.561	Sterimol/L: 17.3218

Surface and Volume Properties
Accessible surface: 650.45	Positive charged surface: 379.803	Negative charged surface: 270.647	Volume: 377.25
Hydrophobic surface: 523.079	Hydrophilic surface: 127.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01563119
ENAMINE-ZINC04900152