MMsINC Database Search


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MMsINC code: MMs01148848

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1occc1)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C21H18N2O3S/c1-14-4-9-19-18(11-14)23-21(26-19)27-13-15-5-7-16(8-6-15)20(24)22-12-17-3-2-10-25-17/h2-11H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4717 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -7.54545	SlogP: 5.48432	Reactive groups: 0

Topological Properties
Globularity: 0.0259587	Sterimol/B1: 3.11561	Sterimol/B2: 3.81177	Sterimol/B3: 4.52304
Sterimol/B4: 5.89745	Sterimol/L: 22.1327

Surface and Volume Properties
Accessible surface: 683.925	Positive charged surface: 362.726	Negative charged surface: 321.199	Volume: 354.875
Hydrophobic surface: 536.289	Hydrophilic surface: 147.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.