MMsINC Database Search


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MMsINC code: MMs00387459

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nnc(n1CCC)-c1ccoc1C

InChI:

InChI=1/C19H22N4O3S/c1-4-10-23-18(14-9-11-26-13(14)2)21-22-19(23)27-12-17(24)20-15-7-5-6-8-16(15)25-3/h5-9,11H,4,10,12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3111 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -6.67402	SlogP: 4.26232	Reactive groups: 0

Topological Properties
Globularity: 0.0350549	Sterimol/B1: 2.05943	Sterimol/B2: 3.93408	Sterimol/B3: 4.00931
Sterimol/B4: 8.43838	Sterimol/L: 19.2759

Surface and Volume Properties
Accessible surface: 675.417	Positive charged surface: 419.279	Negative charged surface: 256.138	Volume: 364.25
Hydrophobic surface: 532.914	Hydrophilic surface: 142.503

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.