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MMsINC code: MMs01606592

Type: Ionized
Formula: C₁₈H₂₁N₃O₃S₂

SMILES:

S(Cc1cc(ccc1OC)C)c1[nH+]c2cc(S(=O)([O-])=[NH])ccc2n1CC

InChI:

InChI=1/C18H20N3O3S2/c1-4-21-16-7-6-14(26(19,22)23)10-15(16)20-18(21)25-11-13-9-12(2)5-8-17(13)24-3/h5-10H,4,11H2,1-3H3,(H-,19,22,23)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0727 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -6.16775	SlogP: 3.58902	Reactive groups: 0

Topological Properties
Globularity: 0.0422543	Sterimol/B1: 2.49798	Sterimol/B2: 3.93464	Sterimol/B3: 4.07628
Sterimol/B4: 8.09411	Sterimol/L: 17.8689

Surface and Volume Properties
Accessible surface: 622.216	Positive charged surface: 367.909	Negative charged surface: 254.307	Volume: 355.5
Hydrophobic surface: 423.258	Hydrophilic surface: 198.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 2
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:

MMs01606590
ENAMINE-ZINC05270604