MMsINC Database Search


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MMsINC code: MMs00483429

Type: Neutral
Formula: C₁₁H₂₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1585 kcal/mol

Physical Properties
Molecular Weight: 277.389 g/mol	logS: -0.94063	SlogP: -0.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0905223	Sterimol/B1: 2.11521	Sterimol/B2: 2.99355	Sterimol/B3: 5.0906
Sterimol/B4: 8.70596	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 558.519	Positive charged surface: 392.442	Negative charged surface: 166.077	Volume: 268.5
Hydrophobic surface: 284.146	Hydrophilic surface: 274.373

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

MMs00483430
BACHEM-ZINC02522672