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MMsINC code: MMs01031985

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCN(C)C)cccc3C

InChI:

InChI=1/C17H20N2O2S/c1-11-5-4-6-13-15(11)16-12(10-21-13)9-14(22-16)17(20)18-7-8-19(2)3/h4-6,9H,7-8,10H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0593 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.27745	SlogP: 3.17372	Reactive groups: 0

Topological Properties
Globularity: 0.0201547	Sterimol/B1: 2.31664	Sterimol/B2: 2.8713	Sterimol/B3: 3.47338
Sterimol/B4: 7.54383	Sterimol/L: 17.9244

Surface and Volume Properties
Accessible surface: 575.229	Positive charged surface: 404.082	Negative charged surface: 171.147	Volume: 304.25
Hydrophobic surface: 500.91	Hydrophilic surface: 74.319

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

MMs01031986
CHEMDIV-ZINC06804796