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MMsINC code: MMs01200826

Type: Neutral
Formula: C₁₈H₂₀N₃O₃S-

SMILES:

S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N1CCCC1)COC

InChI:

InChI=1/C18H21N3O3S/c1-24-11-15-10-16(21-7-2-3-8-21)20-18(19-15)25-12-13-5-4-6-14(9-13)17(22)23/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5102 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -4.9688	SlogP: 2.4118	Reactive groups: 0

Topological Properties
Globularity: 0.0710824	Sterimol/B1: 1.969	Sterimol/B2: 4.37343	Sterimol/B3: 4.67676
Sterimol/B4: 10.8429	Sterimol/L: 17.7455

Surface and Volume Properties
Accessible surface: 646.085	Positive charged surface: 439.151	Negative charged surface: 206.933	Volume: 338.125
Hydrophobic surface: 467.597	Hydrophilic surface: 178.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01200827
COMGENEX-ZINC06765352