MMsINC Database Search


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MMsINC code: MMs00644776

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(Cc1ccccc1)c1oc(nn1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H18N2O4S/c1-21-14-9-13(10-15(22-2)16(14)23-3)17-19-20-18(24-17)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7187 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -6.89409	SlogP: 4.3211	Reactive groups: 0

Topological Properties
Globularity: 0.0314395	Sterimol/B1: 2.24843	Sterimol/B2: 3.31709	Sterimol/B3: 3.98271
Sterimol/B4: 9.5255	Sterimol/L: 20.1911

Surface and Volume Properties
Accessible surface: 637.646	Positive charged surface: 436.657	Negative charged surface: 200.989	Volume: 331.5
Hydrophobic surface: 510.877	Hydrophilic surface: 126.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.