MMsINC Database Search


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

MMsINC code: MMs01699710

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₃O₃S

SMILES:

Clc1cc(cnc1Cl)C(=O)Nc1scc(n1)-c1cc2OCCOc2cc1

InChI:

InChI=1/C17H11Cl2N3O3S/c18-11-5-10(7-20-15(11)19)16(23)22-17-21-12(8-26-17)9-1-2-13-14(6-9)25-4-3-24-13/h1-2,5-8H,3-4H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3073 kcal/mol

Physical Properties
Molecular Weight: 408.265 g/mol	logS: -5.99272	SlogP: 4.5354	Reactive groups: 0

Topological Properties
Globularity: 0.00532275	Sterimol/B1: 2.89314	Sterimol/B2: 3.00509	Sterimol/B3: 3.00737
Sterimol/B4: 6.90855	Sterimol/L: 20.0911

Surface and Volume Properties
Accessible surface: 602.865	Positive charged surface: 298.722	Negative charged surface: 304.143	Volume: 328.75
Hydrophobic surface: 499.827	Hydrophilic surface: 103.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.