MMsINC Database Search


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

MMsINC code: MMs01512444

Type: Tautomer
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C20H24ClN3O3S/c1-16-6-8-18(9-7-16)28(26,27)24-12-10-23(11-13-24)15-20(25)22-14-17-4-2-3-5-19(17)21/h2-9H,10-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0056 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.49385	SlogP: 2.53752	Reactive groups: 0

Topological Properties
Globularity: 0.0666515	Sterimol/B1: 2.10721	Sterimol/B2: 3.56038	Sterimol/B3: 4.17416
Sterimol/B4: 8.85792	Sterimol/L: 18.3369

Surface and Volume Properties
Accessible surface: 680.557	Positive charged surface: 401.166	Negative charged surface: 279.391	Volume: 382.75
Hydrophobic surface: 580.648	Hydrophilic surface: 99.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01512443
ENAMINE-ZINC03567837