MMsINC Database Search


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MMsINC code: MMs02278973

Type: Ionized
Formula: C₁₉H₂₇ClN₃OS+

SMILES:

Clc1ccc(cc1)C(=O)N(C(=S)N1CC[NH+](CC1)C)C1CCCCC1

InChI:

InChI=1/C19H26ClN3OS/c1-21-11-13-22(14-12-21)19(25)23(17-5-3-2-4-6-17)18(24)15-7-9-16(20)10-8-15/h7-10,17H,2-6,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7511 kcal/mol

Physical Properties
Molecular Weight: 380.964 g/mol	logS: -5.24723	SlogP: 2.2301	Reactive groups: 0

Topological Properties
Globularity: 0.180798	Sterimol/B1: 2.74227	Sterimol/B2: 4.76662	Sterimol/B3: 5.87942
Sterimol/B4: 6.57745	Sterimol/L: 17.0394

Surface and Volume Properties
Accessible surface: 607.885	Positive charged surface: 391.156	Negative charged surface: 216.729	Volume: 370.875
Hydrophobic surface: 489.692	Hydrophilic surface: 118.193

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

MMs02278972
NCID-ZINC01635177