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AURORAFEINCHEMIE-ZINC04089958

MMsINC code: MMs00468472

Type: Ionized
Formula: C₁₈H₃₀N₃O₄S-

SMILES:

S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)N1CCCC1C(=O)[O-])C

InChI:

InChI=1/C18H31N3O4S/c1-26-10-8-14(19)16(22)20-11-12-4-6-13(7-5-12)17(23)21-9-2-3-15(21)18(24)25/h12-15H,2-11,19H2,1H3,(H,20,22)(H,24,25)/p-1/t12-,13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0981 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.521 g/mol	logS: -2.3121	SlogP: -0.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0388108	Sterimol/B1: 2.29746	Sterimol/B2: 3.21649	Sterimol/B3: 3.81659
Sterimol/B4: 7.91862	Sterimol/L: 20.9016

Surface and Volume Properties
Accessible surface: 682.222	Positive charged surface: 464.725	Negative charged surface: 217.497	Volume: 373.625
Hydrophobic surface: 457.192	Hydrophilic surface: 225.03

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

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:

MMs00468471
AURORAFEINCHEMIE-ZINC04089958