MMsINC Database Search


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MMsINC code: MMs00483018

Type: Neutral
Formula: C₁₀H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)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)=49.3309 kcal/mol

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

Topological Properties
Globularity: 0.0788817	Sterimol/B1: 2.47456	Sterimol/B2: 3.08376	Sterimol/B3: 3.65694
Sterimol/B4: 6.47771	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 482.947	Positive charged surface: 311.457	Negative charged surface: 171.49	Volume: 240.25
Hydrophobic surface: 251.879	Hydrophilic surface: 231.068

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.