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MMsINC code: MMs00971067

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C17H23N3O2S/c1-4-20-14-8-6-5-7-13(14)15(11-17(20)22)23-12-16(21)18-9-10-19(2)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.676 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.5643	SlogP: 1.805	Reactive groups: 0

Topological Properties
Globularity: 0.0170423	Sterimol/B1: 2.13274	Sterimol/B2: 2.19581	Sterimol/B3: 3.88562
Sterimol/B4: 7.97424	Sterimol/L: 18.7866

Surface and Volume Properties
Accessible surface: 609.638	Positive charged surface: 432.638	Negative charged surface: 177	Volume: 324.25
Hydrophobic surface: 472.557	Hydrophilic surface: 137.081

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

MMs00971068
CHEMDIV-ZINC04936554