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MMsINC code: MMs00269861

Type: Neutral
Formula: C₁₂H₂₁N₃O₃S

SMILES:

S=C(NC1CCCCC1)NC(CCC(=O)N)C(O)=O

InChI:

InChI=1/C12H21N3O3S/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2733 kcal/mol

Physical Properties
Molecular Weight: 287.384 g/mol	logS: -2.6502	SlogP: 0.5019	Reactive groups: 1

Topological Properties
Globularity: 0.0450459	Sterimol/B1: 2.80267	Sterimol/B2: 4.08009	Sterimol/B3: 4.30702
Sterimol/B4: 6.05944	Sterimol/L: 15.3447

Surface and Volume Properties
Accessible surface: 529.984	Positive charged surface: 362.597	Negative charged surface: 167.388	Volume: 267.75
Hydrophobic surface: 265.474	Hydrophilic surface: 264.51

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00269862
ASINEX-ZINC02350672