MMsINC Database Search


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MMsINC code: MMs03899014

Type: Neutral
Formula: C₂₁H₂₆N₄O₂S

SMILES:

S(CC(=O)c1cc(n(C(COC)C)c1C)C)c1nc(cn1N)-c1ccccc1

InChI:

InChI=1/C21H26N4O2S/c1-14-10-18(16(3)25(14)15(2)12-27-4)20(26)13-28-21-23-19(11-24(21)22)17-8-6-5-7-9-17/h5-11,15H,12-13,22H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0808 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -5.52046	SlogP: 3.96014	Reactive groups: 0

Topological Properties
Globularity: 0.0338409	Sterimol/B1: 3.58592	Sterimol/B2: 3.71919	Sterimol/B3: 4.77541
Sterimol/B4: 8.19752	Sterimol/L: 20.3875

Surface and Volume Properties
Accessible surface: 712.268	Positive charged surface: 455.776	Negative charged surface: 256.491	Volume: 391
Hydrophobic surface: 528.649	Hydrophilic surface: 183.619

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.