MMsINC Database Search


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MMsINC code: MMs03133646

Type: Neutral
Formula: C₁₁H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1569 kcal/mol

Physical Properties
Molecular Weight: 262.374 g/mol	logS: -2.20338	SlogP: 0.6823	Reactive groups: 0

Topological Properties
Globularity: 0.112501	Sterimol/B1: 2.53228	Sterimol/B2: 2.90277	Sterimol/B3: 5.21292
Sterimol/B4: 7.8834	Sterimol/L: 14.5491

Surface and Volume Properties
Accessible surface: 521.488	Positive charged surface: 333.183	Negative charged surface: 188.305	Volume: 257.375
Hydrophobic surface: 274.3	Hydrophilic surface: 247.188

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.