MMsINC Database Search


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

MMsINC code: MMs01512446

Type: Tautomer
Formula: C₁₉H₂₁Cl₂N₃O₃S

SMILES:

Clc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)cc(Cl)c1

InChI:

InChI=1/C19H21Cl2N3O3S/c1-14-2-4-18(5-3-14)28(26,27)24-8-6-23(7-9-24)13-19(25)22-17-11-15(20)10-16(21)12-17/h2-5,10-12H,6-9,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0233 kcal/mol

Physical Properties
Molecular Weight: 442.367 g/mol	logS: -5.2841	SlogP: 3.24682	Reactive groups: 0

Topological Properties
Globularity: 0.0848586	Sterimol/B1: 2.28855	Sterimol/B2: 4.00834	Sterimol/B3: 4.27592
Sterimol/B4: 8.12084	Sterimol/L: 18.2203

Surface and Volume Properties
Accessible surface: 682.676	Positive charged surface: 355.662	Negative charged surface: 327.014	Volume: 382
Hydrophobic surface: 587.704	Hydrophilic surface: 94.972

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:

MMs01512445
ENAMINE-ZINC03567839