MMsINC Database Search


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MMsINC code: MMs00281666

Type: Ionized
Formula: C₁₇H₂₀NO₃S-

SMILES:

S(CC(=O)[O-])c1c2cc(OC)ccc2nc(C)c1CCCC

InChI:

InChI=1/C17H21NO3S/c1-4-5-6-13-11(2)18-15-8-7-12(21-3)9-14(15)17(13)22-10-16(19)20/h7-9H,4-6,10H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0059 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -5.32101	SlogP: 2.73639	Reactive groups: 0

Topological Properties
Globularity: 0.1032	Sterimol/B1: 2.27148	Sterimol/B2: 5.53249	Sterimol/B3: 5.63162
Sterimol/B4: 6.38427	Sterimol/L: 16.1651

Surface and Volume Properties
Accessible surface: 579.648	Positive charged surface: 360.017	Negative charged surface: 215.072	Volume: 310.125
Hydrophobic surface: 421.435	Hydrophilic surface: 158.213

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

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Parent related molecule:

MMs00281665
ASINEX-ZINC02944618