MMsINC Database Search


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MMsINC code: MMs00453112

Type: Neutral
Formula: C₁₁H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)NCCCCC)C(O)=O)C

InChI:

InChI=1/C11H22N2O3S/c1-3-4-5-7-12-11(16)13-9(10(14)15)6-8-17-2/h9H,3-8H2,1-2H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.55256 kcal/mol

Physical Properties
Molecular Weight: 262.374 g/mol	logS: -2.35324	SlogP: 1.6821	Reactive groups: 1

Topological Properties
Globularity: 0.0351916	Sterimol/B1: 2.86178	Sterimol/B2: 3.18793	Sterimol/B3: 4.87482
Sterimol/B4: 6.41668	Sterimol/L: 16.7525

Surface and Volume Properties
Accessible surface: 547.627	Positive charged surface: 377.45	Negative charged surface: 170.177	Volume: 258.75
Hydrophobic surface: 343.315	Hydrophilic surface: 204.312

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00453113
AURORAFEINCHEMIE-ZINC02404520