MMsINC Database Search


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MMsINC code: MMs02058887

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)C(=O)NC(C)C

InChI:

InChI=1/C15H18N2O4S3/c1-10(2)17-15(19)14(18)16-9-12(11-5-3-7-22-11)24(20,21)13-6-4-8-23-13/h3-8,10,12H,9H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7436 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -4.06471	SlogP: 2.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0453701	Sterimol/B1: 2.91435	Sterimol/B2: 3.79335	Sterimol/B3: 4.394
Sterimol/B4: 6.10729	Sterimol/L: 17.2523

Surface and Volume Properties
Accessible surface: 609.99	Positive charged surface: 312.941	Negative charged surface: 297.049	Volume: 331.125
Hydrophobic surface: 435.079	Hydrophilic surface: 174.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.