MMsINC Database Search


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

MMsINC code: MMs02730982

Type: Neutral
Formula: C₂₁H₂₅ClN₂OS

SMILES:

Clc1cc2c(Sc3c(CC2N2CCN(CC2)CC(O)C)cccc3)cc1

InChI:

InChI=1/C21H25ClN2OS/c1-15(25)14-23-8-10-24(11-9-23)19-12-16-4-2-3-5-20(16)26-21-7-6-17(22)13-18(19)21/h2-7,13,15,19,25H,8-12,14H2,1H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.653 kcal/mol

Physical Properties
Molecular Weight: 388.963 g/mol	logS: -5.19115	SlogP: 4.18227	Reactive groups: 0

Topological Properties
Globularity: 0.0938188	Sterimol/B1: 3.27096	Sterimol/B2: 4.82235	Sterimol/B3: 5.43309
Sterimol/B4: 7.10588	Sterimol/L: 16.5661

Surface and Volume Properties
Accessible surface: 634.419	Positive charged surface: 375.401	Negative charged surface: 259.019	Volume: 367
Hydrophobic surface: 538.018	Hydrophilic surface: 96.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02730983
PUBCHEM-ZINC00702039