MMsINC Database Search


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MMsINC code: MMs02367503

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S₂

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(C(OC)=O)CSCc1ccccc1

InChI:

InChI=1/C18H24N2O4S2/c1-18(2)20(12-21)15(11-26-18)16(22)19-14(17(23)24-3)10-25-9-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H,19,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9511 kcal/mol

Physical Properties
Molecular Weight: 396.532 g/mol	logS: -4.74502	SlogP: 2.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0834771	Sterimol/B1: 2.01424	Sterimol/B2: 3.28469	Sterimol/B3: 4.06804
Sterimol/B4: 11.6144	Sterimol/L: 15.9884

Surface and Volume Properties
Accessible surface: 668.211	Positive charged surface: 443.18	Negative charged surface: 225.031	Volume: 368.625
Hydrophobic surface: 486.077	Hydrophilic surface: 182.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.