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MMsINC code: MMs01582821

Type: Ionized
Formula: C₁₇H₁₉N₃O₃S₂

SMILES:

S(CCOc1ccccc1)c1[nH+]c2cc(S(=O)([O-])=[NH])ccc2n1CC

InChI:

InChI=1/C17H18N3O3S2/c1-2-20-16-9-8-14(25(18,21)22)12-15(16)19-17(20)24-11-10-23-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H-,18,21,22)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4469 kcal/mol

Physical Properties
Molecular Weight: 377.489 g/mol	logS: -5.72027	SlogP: 2.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0564829	Sterimol/B1: 2.33992	Sterimol/B2: 2.52037	Sterimol/B3: 5.24128
Sterimol/B4: 7.9639	Sterimol/L: 19.7325

Surface and Volume Properties
Accessible surface: 633.575	Positive charged surface: 346.194	Negative charged surface: 287.382	Volume: 337.875
Hydrophobic surface: 428.087	Hydrophilic surface: 205.488

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

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Parent related molecule:

MMs01582819
ENAMINE-ZINC05071552