MMsINC Database Search


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

MMsINC code: MMs00978536

Type: Ionized
Formula: C₂₁H₃₁ClN₃O₂S+

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCC[NH+](CCC)CCC)c2cc1

InChI:

InChI=1/C21H30ClN3O2S/c1-4-10-25(11-5-2)12-6-9-23-20(26)15-28-19-14-21(27)24(3)18-13-16(22)7-8-17(18)19/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9258 kcal/mol

Physical Properties
Molecular Weight: 425.017 g/mol	logS: -5.20672	SlogP: 2.6017	Reactive groups: 0

Topological Properties
Globularity: 0.0724564	Sterimol/B1: 2.16363	Sterimol/B2: 2.57011	Sterimol/B3: 6.69153
Sterimol/B4: 8.80059	Sterimol/L: 19.0159

Surface and Volume Properties
Accessible surface: 764.612	Positive charged surface: 507.054	Negative charged surface: 257.557	Volume: 422.125
Hydrophobic surface: 590.038	Hydrophilic surface: 174.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00978535
CHEMDIV-ZINC05008514