MMsINC Database Search


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

MMsINC code: MMs01577752

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C(Sc2oc3c(n2)cccc3)C)ccc1

InChI:

InChI=1/C16H13ClN2O2S/c1-10(15(20)18-12-6-4-5-11(17)9-12)22-16-19-13-7-2-3-8-14(13)21-16/h2-10H,1H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1704 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -6.69596	SlogP: 4.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0387301	Sterimol/B1: 2.0178	Sterimol/B2: 3.47752	Sterimol/B3: 4.63059
Sterimol/B4: 5.24005	Sterimol/L: 18.4544

Surface and Volume Properties
Accessible surface: 566.763	Positive charged surface: 268.236	Negative charged surface: 298.527	Volume: 291.875
Hydrophobic surface: 437.237	Hydrophilic surface: 129.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.