MMsINC Database Search


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

PUBCHEM-ZINC00702093

MMsINC code: MMs02731071

Type: Ionized
Formula: C₂₄H₃₂NO₃S+

SMILES:

S1c2c(cc(OC)cc2)C(Oc2c1cccc2)C1CC[NH+](CC1)CCCC(O)C

InChI:

InChI=1/C24H31NO3S/c1-17(26)6-5-13-25-14-11-18(12-15-25)24-20-16-19(27-2)9-10-22(20)29-23-8-4-3-7-21(23)28-24/h3-4,7-10,16-18,24,26H,5-6,11-15H2,1-2H3/p+1/t17-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9495 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.59 g/mol	logS: -5.48372	SlogP: 3.8313	Reactive groups: 0

Topological Properties
Globularity: 0.0890972	Sterimol/B1: 3.90908	Sterimol/B2: 4.94157	Sterimol/B3: 6.48436
Sterimol/B4: 7.14818	Sterimol/L: 18.4899

Surface and Volume Properties
Accessible surface: 720.08	Positive charged surface: 523.982	Negative charged surface: 196.098	Volume: 420.625
Hydrophobic surface: 595.102	Hydrophilic surface: 124.978

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

Parent related molecule:

MMs02731070
PUBCHEM-ZINC00702093