MMsINC Database Search


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MMsINC code: MMs01186853

Type: Neutral
Formula: C₂₀H₂₈N₄O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N1CCOCC1)C(C)C

InChI:

InChI=1/C20H28N4O3S/c1-13(2)16-11-18(24-7-9-26-10-8-24)23-20(22-16)28-12-15-5-6-17(27-15)19(25)21-14(3)4/h5-6,11,13-14H,7-10,12H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6105 kcal/mol

Physical Properties
Molecular Weight: 404.535 g/mol	logS: -5.6309	SlogP: 3.7265	Reactive groups: 0

Topological Properties
Globularity: 0.0988639	Sterimol/B1: 2.3251	Sterimol/B2: 3.0291	Sterimol/B3: 6.78319
Sterimol/B4: 9.73816	Sterimol/L: 18.3756

Surface and Volume Properties
Accessible surface: 727.108	Positive charged surface: 505.597	Negative charged surface: 221.512	Volume: 391.25
Hydrophobic surface: 502.367	Hydrophilic surface: 224.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.