MMsINC Database Search


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MMsINC code: MMs01269857

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C19H18ClN3O3S/c20-17-8-7-15(19(24)22-16-6-4-5-14(11-16)13-21)12-18(17)27(25,26)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0739 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -5.1078	SlogP: 3.63858	Reactive groups: 0

Topological Properties
Globularity: 0.0551034	Sterimol/B1: 2.24711	Sterimol/B2: 5.13465	Sterimol/B3: 5.26275
Sterimol/B4: 5.79555	Sterimol/L: 18.3106

Surface and Volume Properties
Accessible surface: 617.996	Positive charged surface: 332.696	Negative charged surface: 285.3	Volume: 350.5
Hydrophobic surface: 452.971	Hydrophilic surface: 165.025

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

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Ions/Tautomers related molecules: no related molecules available.