MMsINC Database Search


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MMsINC code: MMs01682115

Type: Neutral
Formula: C₂₀H₂₅N₅O₃S

SMILES:

s1cc(nc1Nc1ccc(OCC)cc1)C=1C(=O)N(C)C(=O)N(CC(C)C)C=1N

InChI:

InChI=1/C20H25N5O3S/c1-5-28-14-8-6-13(7-9-14)22-19-23-15(11-29-19)16-17(21)25(10-12(2)3)20(27)24(4)18(16)26/h6-9,11-12H,5,10,21H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0245 kcal/mol

Physical Properties
Molecular Weight: 415.518 g/mol	logS: -4.37763	SlogP: 3.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0223119	Sterimol/B1: 3.04559	Sterimol/B2: 3.57005	Sterimol/B3: 5.31489
Sterimol/B4: 5.94435	Sterimol/L: 20.8301

Surface and Volume Properties
Accessible surface: 688.718	Positive charged surface: 472.391	Negative charged surface: 216.326	Volume: 382.5
Hydrophobic surface: 501.927	Hydrophilic surface: 186.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.