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MMsINC code: MMs01066992

Type: Ionized
Formula: C₁₉H₂₈N₃O₂S+

SMILES:

S1CC(N(C(=O)C)C12CC[NH+](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)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7432 kcal/mol

Physical Properties
Molecular Weight: 362.518 g/mol	logS: -3.70143	SlogP: 0.84632	Reactive groups: 0

Topological Properties
Globularity: 0.0623118	Sterimol/B1: 3.56609	Sterimol/B2: 3.83919	Sterimol/B3: 4.15509
Sterimol/B4: 5.52797	Sterimol/L: 19.3692

Surface and Volume Properties
Accessible surface: 629.045	Positive charged surface: 448.183	Negative charged surface: 180.862	Volume: 363.125
Hydrophobic surface: 503.092	Hydrophilic surface: 125.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01066991
CHEMDIV-ZINC06943372