MMsINC Database Search


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MMsINC code: MMs02712395

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)NC(C)c1ccncc1

InChI:

InChI=1/C16H19N3O2S/c1-11(12-6-8-17-9-7-12)18-16(22)19-13-4-5-14(20-2)15(10-13)21-3/h4-11H,1-3H3,(H2,18,19,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.412 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.58256	SlogP: 3.2419	Reactive groups: 0

Topological Properties
Globularity: 0.0500163	Sterimol/B1: 2.09511	Sterimol/B2: 2.47627	Sterimol/B3: 4.5549
Sterimol/B4: 7.71344	Sterimol/L: 17.0358

Surface and Volume Properties
Accessible surface: 575.242	Positive charged surface: 424.236	Negative charged surface: 151.007	Volume: 305.375
Hydrophobic surface: 446.089	Hydrophilic surface: 129.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.