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MMsINC code: MMs02599299

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1cc2c3c(cccc3c1)C(=O)NC2=O

InChI:

InChI=1/C17H19N3O4S/c1-20(2)8-4-7-18-25(23,24)12-9-11-5-3-6-13-15(11)14(10-12)17(22)19-16(13)21/h3,5-6,9-10,18H,4,7-8H2,1-2H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9312 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.85624	SlogP: 0.9534	Reactive groups: 0

Topological Properties
Globularity: 0.122464	Sterimol/B1: 2.29844	Sterimol/B2: 5.24417	Sterimol/B3: 5.27289
Sterimol/B4: 6.79199	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 587.826	Positive charged surface: 378.665	Negative charged surface: 198.337	Volume: 318.375
Hydrophobic surface: 382.319	Hydrophilic surface: 205.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02599300
OTAVA-ZINC05544917