MMsINC Database Search


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MMsINC code: MMs02220330

Type: Neutral
Formula: C₉H₁₈N₂O₄S₂

SMILES:

S(CC(N)C(O)=O)CCCSCC(N)C(O)=O

InChI:

InChI=1/C9H18N2O4S2/c10-6(8(12)13)4-16-2-1-3-17-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(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)=55.1628 kcal/mol

Physical Properties
Molecular Weight: 282.385 g/mol	logS: -1.15047	SlogP: -0.3333	Reactive groups: 0

Topological Properties
Globularity: 0.0406941	Sterimol/B1: 2.46861	Sterimol/B2: 3.26863	Sterimol/B3: 3.26944
Sterimol/B4: 3.7578	Sterimol/L: 17.8394

Surface and Volume Properties
Accessible surface: 530.702	Positive charged surface: 354.986	Negative charged surface: 175.716	Volume: 252
Hydrophobic surface: 191.999	Hydrophilic surface: 338.703

Pharmacophoric Properties
Hydrogen bond donors: 6	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.