MMsINC Database Search


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

CHEMDIV-ZINC06943483

MMsINC code: MMs01067032

Type: Ionized
Formula: C₂₀H₃₀N₃O₃S+

SMILES:

S1CC(N(C(=O)CC)C12CC[NH+](CC2)C)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H29N3O3S/c1-4-18(24)23-17(14-27-20(23)9-11-22(2)12-10-20)19(25)21-13-15-5-7-16(26-3)8-6-15/h5-8,17H,4,9-14H2,1-3H3,(H,21,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.501 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -3.47966	SlogP: 0.9366	Reactive groups: 0

Topological Properties
Globularity: 0.0609052	Sterimol/B1: 2.33593	Sterimol/B2: 3.6168	Sterimol/B3: 4.28201
Sterimol/B4: 8.32572	Sterimol/L: 19.9686

Surface and Volume Properties
Accessible surface: 671.697	Positive charged surface: 515.275	Negative charged surface: 156.422	Volume: 389.5
Hydrophobic surface: 522.287	Hydrophilic surface: 149.41

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

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:

MMs01067031
CHEMDIV-ZINC06943483