MMsINC Database Search


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

MMsINC code: MMs01030007

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

Clc1ccccc1CNC(=O)CCCN1c2c(SCC1=O)nc(cc2C)C

InChI:

InChI=1/C20H22ClN3O2S/c1-13-10-14(2)23-20-19(13)24(18(26)12-27-20)9-5-8-17(25)22-11-15-6-3-4-7-16(15)21/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.385 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -4.93665	SlogP: 4.15354	Reactive groups: 0

Topological Properties
Globularity: 0.0724826	Sterimol/B1: 2.184	Sterimol/B2: 3.78822	Sterimol/B3: 6.52887
Sterimol/B4: 6.61962	Sterimol/L: 18.8491

Surface and Volume Properties
Accessible surface: 676.825	Positive charged surface: 385.163	Negative charged surface: 291.662	Volume: 372
Hydrophobic surface: 539.9	Hydrophilic surface: 136.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.