MMsINC Database Search


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MMsINC code: MMs00985212

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C21H22N2O3S/c1-15-8-10-18(11-9-15)21-23-19(16(2)26-21)13-27(25)14-20(24)22-12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,22,24)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5377 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.99998	SlogP: 4.05634	Reactive groups: 0

Topological Properties
Globularity: 0.0207501	Sterimol/B1: 2.41725	Sterimol/B2: 3.1672	Sterimol/B3: 3.80892
Sterimol/B4: 8.06433	Sterimol/L: 23.0559

Surface and Volume Properties
Accessible surface: 697.966	Positive charged surface: 430.895	Negative charged surface: 267.071	Volume: 365.5
Hydrophobic surface: 594.444	Hydrophilic surface: 103.522

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.