MMsINC Database Search


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MMsINC code: MMs01605507

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₃S

SMILES:

Clc1ccc(NC(=O)c2n[nH]c3c2cccc3)cc1S(=O)(=O)N1CCCC1

InChI:

InChI=1/C18H17ClN4O3S/c19-14-8-7-12(11-16(14)27(25,26)23-9-3-4-10-23)20-18(24)17-13-5-1-2-6-15(13)21-22-17/h1-2,5-8,11H,3-4,9-10H2,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8455 kcal/mol

Physical Properties
Molecular Weight: 404.878 g/mol	logS: -4.99074	SlogP: 3.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0899891	Sterimol/B1: 3.28662	Sterimol/B2: 3.37336	Sterimol/B3: 5.49912
Sterimol/B4: 5.76229	Sterimol/L: 18.1826

Surface and Volume Properties
Accessible surface: 616.941	Positive charged surface: 342.315	Negative charged surface: 269.221	Volume: 342.875
Hydrophobic surface: 461.29	Hydrophilic surface: 155.651

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: no related molecules available.