MMsINC Database Search


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

MMsINC code: MMs01029458

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1NC(=O)CN1c2cccnc2SCC1=O

InChI:

InChI=1/C15H12ClN3O2S/c16-10-4-1-2-5-11(10)18-13(20)8-19-12-6-3-7-17-15(12)22-9-14(19)21/h1-7H,8-9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.619 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -4.43506	SlogP: 2.8124	Reactive groups: 0

Topological Properties
Globularity: 0.103687	Sterimol/B1: 2.5703	Sterimol/B2: 3.82718	Sterimol/B3: 5.07658
Sterimol/B4: 6.13108	Sterimol/L: 14.6496

Surface and Volume Properties
Accessible surface: 525.065	Positive charged surface: 273.731	Negative charged surface: 251.334	Volume: 283.125
Hydrophobic surface: 391.205	Hydrophilic surface: 133.86

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.