MMsINC Database Search


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MMsINC code: MMs01284335

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)Nc1ccccc1C(CC)C

InChI:

InChI=1/C21H27N3O3S/c1-5-15(4)17-10-8-9-11-18(17)22-21-23-19-14-16(12-13-20(19)27-21)28(25,26)24(6-2)7-3/h8-15H,5-7H2,1-4H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5915 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -6.51106	SlogP: 5.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0509006	Sterimol/B1: 2.10409	Sterimol/B2: 2.8207	Sterimol/B3: 5.17446
Sterimol/B4: 7.88522	Sterimol/L: 18.8345

Surface and Volume Properties
Accessible surface: 677.169	Positive charged surface: 417.676	Negative charged surface: 259.493	Volume: 386.625
Hydrophobic surface: 489.206	Hydrophilic surface: 187.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.