MMsINC Database Search


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

MMsINC code: MMs02151943

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃OS

SMILES:

Clc1cc(NC(=O)N(c2ccccc2)C=2SC(CN=2)(C)C)ccc1Cl

InChI:

InChI=1/C18H17Cl2N3OS/c1-18(2)11-21-17(25-18)23(13-6-4-3-5-7-13)16(24)22-12-8-9-14(19)15(20)10-12/h3-10H,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.109 kcal/mol

Physical Properties
Molecular Weight: 394.326 g/mol	logS: -6.94782	SlogP: 5.9133	Reactive groups: 0

Topological Properties
Globularity: 0.101295	Sterimol/B1: 2.35078	Sterimol/B2: 4.30952	Sterimol/B3: 5.00494
Sterimol/B4: 9.28535	Sterimol/L: 15.7293

Surface and Volume Properties
Accessible surface: 627.355	Positive charged surface: 318.644	Negative charged surface: 308.71	Volume: 345.25
Hydrophobic surface: 541.62	Hydrophilic surface: 85.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.