MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01025847

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂S

SMILES:

Clc1cc(ccc1)C=1S(=O)(=O)N=C(N2CCN(CC2)c2ncccc2)C=1C

InChI:

InChI=1/C19H19ClN4O2S/c1-14-18(15-5-4-6-16(20)13-15)27(25,26)22-19(14)24-11-9-23(10-12-24)17-7-2-3-8-21-17/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.252 kcal/mol

Physical Properties
Molecular Weight: 402.906 g/mol	logS: -4.13804	SlogP: 3.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0636443	Sterimol/B1: 3.24143	Sterimol/B2: 3.2683	Sterimol/B3: 4.67851
Sterimol/B4: 6.25891	Sterimol/L: 18.3645

Surface and Volume Properties
Accessible surface: 621.242	Positive charged surface: 337.346	Negative charged surface: 283.896	Volume: 349.875
Hydrophobic surface: 497.589	Hydrophilic surface: 123.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.