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PUBCHEM-ZINC05185702

MMsINC code: MMs03221441

Type: Ionized
Formula: C₁₆H₂₆N₃O₄S-

SMILES:

S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/p-1/t11-,12-,15-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.0712 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.467 g/mol	logS: -2.29721	SlogP: 0.1387	Reactive groups: 0

Topological Properties
Globularity: 0.0160623	Sterimol/B1: 2.34877	Sterimol/B2: 2.71388	Sterimol/B3: 3.7655
Sterimol/B4: 6.01092	Sterimol/L: 23.3964

Surface and Volume Properties
Accessible surface: 668.134	Positive charged surface: 468.433	Negative charged surface: 199.702	Volume: 336.375
Hydrophobic surface: 377.363	Hydrophilic surface: 290.771

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03221440
PUBCHEM-ZINC05185702