MMsINC Database Search


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MMsINC code: MMs01532221

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C15H18N2O4S3/c1-2-21-11-3-4-12-13(7-11)23-15(17-12)22-8-14(18)16-10-5-6-24(19,20)9-10/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9573 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -4.70507	SlogP: 2.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0192916	Sterimol/B1: 2.72983	Sterimol/B2: 3.60462	Sterimol/B3: 3.66965
Sterimol/B4: 6.00736	Sterimol/L: 21.2355

Surface and Volume Properties
Accessible surface: 634.922	Positive charged surface: 355.741	Negative charged surface: 279.18	Volume: 324.25
Hydrophobic surface: 426.795	Hydrophilic surface: 208.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.