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MMsINC code: MMs01188485

Type: Ionized
Formula: C₁₈H₁₈N₃O₃S-

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-]

InChI:

InChI=1/C18H19N3O3S/c1-11(2)10-21-14-6-5-12(18(23)24)8-13(14)20-16(21)9-19-17(22)15-4-3-7-25-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0695 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.21171	SlogP: 2.5801	Reactive groups: 0

Topological Properties
Globularity: 0.0946121	Sterimol/B1: 3.28061	Sterimol/B2: 3.6568	Sterimol/B3: 4.02029
Sterimol/B4: 9.03952	Sterimol/L: 17.1076

Surface and Volume Properties
Accessible surface: 603.455	Positive charged surface: 300.518	Negative charged surface: 302.937	Volume: 331.75
Hydrophobic surface: 411.205	Hydrophilic surface: 192.25

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01188484
COMGENEX-ZINC06696681