MMsINC Database Search


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MMsINC code: MMs01211559

Type: Neutral
Formula: C₁₉H₂₆N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(CCC)C)CC

InChI:

InChI=1/C19H26N4O2S/c1-4-10-23(3)17-11-13(5-2)21-19(22-17)26-12-15-8-9-16(25-15)18(24)20-14-6-7-14/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7975 kcal/mol

Physical Properties
Molecular Weight: 374.509 g/mol	logS: -5.56459	SlogP: 3.92907	Reactive groups: 0

Topological Properties
Globularity: 0.0947907	Sterimol/B1: 2.94625	Sterimol/B2: 4.01634	Sterimol/B3: 6.37918
Sterimol/B4: 6.49236	Sterimol/L: 20.2445

Surface and Volume Properties
Accessible surface: 718.195	Positive charged surface: 490.243	Negative charged surface: 227.952	Volume: 372.375
Hydrophobic surface: 498.113	Hydrophilic surface: 220.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.