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MMsINC code: MMs00999267

Type: Ionized
Formula: C₁₇H₂₀N₅O₃S-

SMILES:

S(CC(=O)NCc1ccc(cc1)C(=O)[O-])c1nnnn1C1CCCCC1

InChI:

InChI=1/C17H21N5O3S/c23-15(18-10-12-6-8-13(9-7-12)16(24)25)11-26-17-19-20-21-22(17)14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,18,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.31 kcal/mol

Physical Properties
Molecular Weight: 374.445 g/mol	logS: -4.49407	SlogP: 1.3122	Reactive groups: 0

Topological Properties
Globularity: 0.0707983	Sterimol/B1: 3.99062	Sterimol/B2: 4.38832	Sterimol/B3: 4.56248
Sterimol/B4: 6.49643	Sterimol/L: 17.5452

Surface and Volume Properties
Accessible surface: 650.305	Positive charged surface: 361.986	Negative charged surface: 255.265	Volume: 340.25
Hydrophobic surface: 442.018	Hydrophilic surface: 208.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00999266
CHEMDIV-ZINC06720026