MMsINC Database Search


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MMsINC code: MMs01002611

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C21H22N2O4S/c1-3-27-21(25)13-5-4-8-23(12-13)20(24)18-11-15-9-14-10-16(26-2)6-7-17(14)22-19(15)28-18/h6-7,9-11,13H,3-5,8,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4743 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.52603	SlogP: 3.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0251391	Sterimol/B1: 2.15572	Sterimol/B2: 3.38089	Sterimol/B3: 3.69053
Sterimol/B4: 6.84999	Sterimol/L: 22.5613

Surface and Volume Properties
Accessible surface: 672.465	Positive charged surface: 437.61	Negative charged surface: 224.073	Volume: 368.5
Hydrophobic surface: 541.985	Hydrophilic surface: 130.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.