MMsINC Database Search


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

MMsINC code: MMs00270281

Type: Neutral
Formula: C₁₈H₁₅ClN₆O₂S

SMILES:

Clc1ccccc1Cn1c2c(nc1Sc1ncccn1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H15ClN6O2S/c1-23-14-13(15(26)24(2)18(23)27)25(10-11-6-3-4-7-12(11)19)17(22-14)28-16-20-8-5-9-21-16/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1336 kcal/mol

Physical Properties
Molecular Weight: 414.877 g/mol	logS: -6.14212	SlogP: 3.4342	Reactive groups: 0

Topological Properties
Globularity: 0.105189	Sterimol/B1: 2.65701	Sterimol/B2: 3	Sterimol/B3: 4.59372
Sterimol/B4: 10.5572	Sterimol/L: 13.9085

Surface and Volume Properties
Accessible surface: 598.223	Positive charged surface: 393.34	Negative charged surface: 204.884	Volume: 353.75
Hydrophobic surface: 481.865	Hydrophilic surface: 116.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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.