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MMsINC code: MMs01066991

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S1CC(N(C(=O)C)C12CCN(CC2)C)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H27N3O2S/c1-14-4-6-16(7-5-14)12-20-18(24)17-13-25-19(22(17)15(2)23)8-10-21(3)11-9-19/h4-7,17H,8-13H2,1-3H3,(H,20,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=335.796 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -3.72582	SlogP: 2.26342	Reactive groups: 0

Topological Properties
Globularity: 0.0617434	Sterimol/B1: 3.12244	Sterimol/B2: 4.24598	Sterimol/B3: 4.50786
Sterimol/B4: 5.14858	Sterimol/L: 18.5785

Surface and Volume Properties
Accessible surface: 610.781	Positive charged surface: 440.512	Negative charged surface: 170.27	Volume: 345.75
Hydrophobic surface: 540.646	Hydrophilic surface: 70.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01066992
CHEMDIV-ZINC06943372