MMsINC Database Search


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

MMsINC code: MMs01007639

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1cc(N2C(=O)c3sc4c(c3N(CCC)C2=O)cccc4)c(cc1)C

InChI:

InChI=1/C20H17ClN2O2S/c1-3-10-22-17-14-6-4-5-7-16(14)26-18(17)19(24)23(20(22)25)15-11-13(21)9-8-12(15)2/h4-9,11H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.694 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -6.62687	SlogP: 5.85992	Reactive groups: 0

Topological Properties
Globularity: 0.107883	Sterimol/B1: 2.17344	Sterimol/B2: 4.11645	Sterimol/B3: 5.08599
Sterimol/B4: 8.96461	Sterimol/L: 16.0116

Surface and Volume Properties
Accessible surface: 588.238	Positive charged surface: 275.39	Negative charged surface: 308.945	Volume: 342.5
Hydrophobic surface: 515.829	Hydrophilic surface: 72.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.