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MMsINC code: MMs00978478

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S(CC(=O)NCCN(CCCC)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C19H27N3O2S/c1-4-5-11-21(2)12-10-20-18(23)14-25-17-13-19(24)22(3)16-9-7-6-8-15(16)17/h6-9,13H,4-5,10-12,14H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6481 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -4.28129	SlogP: 2.5852	Reactive groups: 0

Topological Properties
Globularity: 0.0136199	Sterimol/B1: 2.41651	Sterimol/B2: 4.37874	Sterimol/B3: 4.77182
Sterimol/B4: 5.31365	Sterimol/L: 22.5164

Surface and Volume Properties
Accessible surface: 676.398	Positive charged surface: 485.221	Negative charged surface: 191.177	Volume: 360.25
Hydrophobic surface: 534.34	Hydrophilic surface: 142.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00978479
CHEMDIV-ZINC05008286