MMsINC Database Search


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

MMsINC code: MMs02151390

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₂S

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)NC(=O)NC)Cc2ccccc2)cc1

InChI:

InChI=1/C19H18ClN5O2S/c1-21-18(27)22-17(26)12-28-19-24-23-16(11-13-5-3-2-4-6-13)25(19)15-9-7-14(20)8-10-15/h2-10H,11-12H2,1H3,(H2,21,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7447 kcal/mol

Physical Properties
Molecular Weight: 415.905 g/mol	logS: -6.09453	SlogP: 3.05917	Reactive groups: 0

Topological Properties
Globularity: 0.0704672	Sterimol/B1: 3.41139	Sterimol/B2: 4.60624	Sterimol/B3: 5.54792
Sterimol/B4: 7.9646	Sterimol/L: 18.6006

Surface and Volume Properties
Accessible surface: 681.877	Positive charged surface: 388.124	Negative charged surface: 293.753	Volume: 369.625
Hydrophobic surface: 505.683	Hydrophilic surface: 176.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.