MMsINC Database Search


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MMsINC code: MMs00484594

Type: Neutral
Formula: C₁₃H₂₃N₃O₆S

SMILES:

SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(OC(C)C)=O

InChI:

InChI=1/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7605 kcal/mol

Physical Properties
Molecular Weight: 349.408 g/mol	logS: -1.75762	SlogP: -1.3391	Reactive groups: 1

Topological Properties
Globularity: 0.0330212	Sterimol/B1: 2.49993	Sterimol/B2: 3.94022	Sterimol/B3: 4.43146
Sterimol/B4: 5.71785	Sterimol/L: 20.6706

Surface and Volume Properties
Accessible surface: 635.112	Positive charged surface: 427.128	Negative charged surface: 207.983	Volume: 311.625
Hydrophobic surface: 299.272	Hydrophilic surface: 335.84

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.