MMsINC Database Search


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MMsINC code: MMs00915554

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(C(C(=O)C)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C23H21N3O2S/c1-15(27)16(2)29-23-21-18(17-9-5-4-6-10-17)13-26(22(21)24-14-25-23)19-11-7-8-12-20(19)28-3/h4-14,16H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.616 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -8.00791	SlogP: 5.1657	Reactive groups: 0

Topological Properties
Globularity: 0.111103	Sterimol/B1: 2.28837	Sterimol/B2: 3.09578	Sterimol/B3: 6.31929
Sterimol/B4: 9.14411	Sterimol/L: 17.2789

Surface and Volume Properties
Accessible surface: 672.509	Positive charged surface: 434.859	Negative charged surface: 232.515	Volume: 389
Hydrophobic surface: 561.194	Hydrophilic surface: 111.315

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.