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MMsINC code: MMs02188247

Type: Neutral
Formula: C₉H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6296 kcal/mol

Physical Properties
Molecular Weight: 248.303 g/mol	logS: -1.34866	SlogP: -0.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0967438	Sterimol/B1: 2.06325	Sterimol/B2: 3.27022	Sterimol/B3: 4.88146
Sterimol/B4: 5.64873	Sterimol/L: 14.6129

Surface and Volume Properties
Accessible surface: 474.035	Positive charged surface: 307.003	Negative charged surface: 167.031	Volume: 223.5
Hydrophobic surface: 225.093	Hydrophilic surface: 248.942

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

MMs02188248
MICROSOURCE-ZINC03874394