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MMsINC code: MMs01858266

Type: Ionized
Formula: C₁₈H₂₆N₃O₃S-

SMILES:

S(CCC(NC(=O)N1CCN(CC1)c1cccc(C)c1C)C(=O)[O-])C

InChI:

InChI=1/C18H27N3O3S/c1-13-5-4-6-16(14(13)2)20-8-10-21(11-9-20)18(24)19-15(17(22)23)7-12-25-3/h4-6,15H,7-12H2,1-3H3,(H,19,24)(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.968 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.45326	SlogP: 1.00664	Reactive groups: 0

Topological Properties
Globularity: 0.040313	Sterimol/B1: 2.81803	Sterimol/B2: 3.50045	Sterimol/B3: 4.06692
Sterimol/B4: 7.21455	Sterimol/L: 18.0236

Surface and Volume Properties
Accessible surface: 647.289	Positive charged surface: 406.494	Negative charged surface: 240.795	Volume: 358.125
Hydrophobic surface: 486.823	Hydrophilic surface: 160.466

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

MMs01858265
IBS-ZINC02420402