MMsINC Database Search


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MMsINC code: MMs00482404

Type: Neutral
Formula: C₁₀H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5327 kcal/mol

Physical Properties
Molecular Weight: 248.347 g/mol	logS: -1.37471	SlogP: 0.2922	Reactive groups: 0

Topological Properties
Globularity: 0.0885112	Sterimol/B1: 2.18044	Sterimol/B2: 2.89272	Sterimol/B3: 4.58449
Sterimol/B4: 7.45835	Sterimol/L: 13.7004

Surface and Volume Properties
Accessible surface: 484.129	Positive charged surface: 311.384	Negative charged surface: 172.744	Volume: 240.5
Hydrophobic surface: 253.736	Hydrophilic surface: 230.393

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.