MMsINC Database Search


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MMsINC code: MMs03132212

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1oc2cc(C)c(cc2n1)C)c1ccccc1

InChI:

InChI=1/C21H18N2O3S/c1-14-12-19-20(13-15(14)2)26-21(22-19)16-8-10-17(11-9-16)23-27(24,25)18-6-4-3-5-7-18/h3-13,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5876 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -7.31023	SlogP: 4.91244	Reactive groups: 0

Topological Properties
Globularity: 0.0819609	Sterimol/B1: 2.68758	Sterimol/B2: 4.77195	Sterimol/B3: 4.85814
Sterimol/B4: 5.34233	Sterimol/L: 17.347

Surface and Volume Properties
Accessible surface: 631.128	Positive charged surface: 345.309	Negative charged surface: 285.82	Volume: 345.125
Hydrophobic surface: 510.012	Hydrophilic surface: 121.116

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