MMsINC Database Search


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MMsINC code: MMs01210491

Type: Neutral
Formula: C₂₁H₃₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(COC)c1Cc1cc(ccc1C)C)C)C

InChI:

InChI=1/C21H30N4O3S/c1-15-6-7-16(2)18(12-15)13-19-20(14-28-4)22-17(3)23-21(19)24-8-10-25(11-9-24)29(5,26)27/h6-7,12H,8-11,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.533 kcal/mol

Physical Properties
Molecular Weight: 418.562 g/mol	logS: -3.57147	SlogP: 2.48703	Reactive groups: 0

Topological Properties
Globularity: 0.160226	Sterimol/B1: 3.12649	Sterimol/B2: 4.24287	Sterimol/B3: 4.82936
Sterimol/B4: 8.78449	Sterimol/L: 16.0861

Surface and Volume Properties
Accessible surface: 660.329	Positive charged surface: 451.74	Negative charged surface: 208.589	Volume: 399.375
Hydrophobic surface: 554.12	Hydrophilic surface: 106.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.