MMsINC Database Search


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MMsINC code: MMs03726725

Type: Neutral
Formula: C₁₆H₂₀N₄O₄S₂

SMILES:

s1c(nnc1SCC(=O)NCc1ccc(cc1)C(OC)=O)NCCOC

InChI:

InChI=1/C16H20N4O4S2/c1-23-8-7-17-15-19-20-16(26-15)25-10-13(21)18-9-11-3-5-12(6-4-11)14(22)24-2/h3-6H,7-10H2,1-2H3,(H,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.981 kcal/mol

Physical Properties
Molecular Weight: 396.492 g/mol	logS: -5.20753	SlogP: 2.0579	Reactive groups: 0

Topological Properties
Globularity: 0.0208435	Sterimol/B1: 3.12425	Sterimol/B2: 4.19894	Sterimol/B3: 4.32177
Sterimol/B4: 6.20721	Sterimol/L: 24.2514

Surface and Volume Properties
Accessible surface: 710.506	Positive charged surface: 478.27	Negative charged surface: 232.236	Volume: 354.625
Hydrophobic surface: 498.678	Hydrophilic surface: 211.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.