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MMsINC code: MMs02078541

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

S\1c2cc(S(=O)(=O)N)ccc2N(CCC)/C/1=N/C(=O)c1ccccc1OC

InChI:

InChI=1/C18H19N3O4S2/c1-3-10-21-14-9-8-12(27(19,23)24)11-16(14)26-18(21)20-17(22)13-6-4-5-7-15(13)25-2/h4-9,11H,3,10H2,1-2H3,(H2,19,23,24)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7339 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -5.16742	SlogP: 2.8611	Reactive groups: 0

Topological Properties
Globularity: 0.0261491	Sterimol/B1: 2.03908	Sterimol/B2: 2.56287	Sterimol/B3: 3.5993
Sterimol/B4: 10.4093	Sterimol/L: 17.8668

Surface and Volume Properties
Accessible surface: 638.999	Positive charged surface: 383.027	Negative charged surface: 255.972	Volume: 352.5
Hydrophobic surface: 411.118	Hydrophilic surface: 227.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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

MMs02078542
IFLAB-ZINC05183362