MMsINC Database Search


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MMsINC code: MMs02359731

Type: Neutral
Formula: C₈H₁₅N₃O₅S₂

SMILES:

S(SCC(N)C(O)=O)CC(NC(=O)CN)C(O)=O

InChI:

InChI=1/C8H15N3O5S2/c9-1-6(12)11-5(8(15)16)3-18-17-2-4(10)7(13)14/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6994 kcal/mol

Physical Properties
Molecular Weight: 297.356 g/mol	logS: -1.23319	SlogP: -1.6922	Reactive groups: 1

Topological Properties
Globularity: 0.0713667	Sterimol/B1: 2.64612	Sterimol/B2: 4.35118	Sterimol/B3: 4.75738
Sterimol/B4: 5.86833	Sterimol/L: 13.2652

Surface and Volume Properties
Accessible surface: 495.307	Positive charged surface: 311.308	Negative charged surface: 183.999	Volume: 241.125
Hydrophobic surface: 120.528	Hydrophilic surface: 374.779

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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.