MMsINC Database Search


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MMsINC code: MMs01371021

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SC(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C18H18N2O2S2/c1-3-22-14-9-10-15-16(11-14)24-18(20-15)23-12(2)17(21)19-13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1281 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -6.39436	SlogP: 4.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0140506	Sterimol/B1: 2.39039	Sterimol/B2: 3.43174	Sterimol/B3: 4.04269
Sterimol/B4: 5.62156	Sterimol/L: 21.5356

Surface and Volume Properties
Accessible surface: 632.858	Positive charged surface: 351.721	Negative charged surface: 281.137	Volume: 330.125
Hydrophobic surface: 496.648	Hydrophilic surface: 136.21

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