MMsINC Database Search


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MMsINC code: MMs00668501

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H18N2O3S2/c1-3-24-15-7-8-16-17(10-15)26-19(21-16)25-11-18(23)20-14-6-4-5-13(9-14)12(2)22/h4-10H,3,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7981 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -6.37942	SlogP: 4.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0103748	Sterimol/B1: 2.72585	Sterimol/B2: 3.64765	Sterimol/B3: 4.38384
Sterimol/B4: 4.94467	Sterimol/L: 22.5013

Surface and Volume Properties
Accessible surface: 668.747	Positive charged surface: 376.285	Negative charged surface: 292.462	Volume: 349
Hydrophobic surface: 496.499	Hydrophilic surface: 172.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.