MMsINC Database Search


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MMsINC code: MMs01537376

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(C(C(=O)Nc1cc(ccc1)C)C)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C18H19N3O2S/c1-11-5-4-6-13(9-11)19-17(22)12(2)24-18-20-15-8-7-14(23-3)10-16(15)21-18/h4-10,12H,1-3H3,(H,19,22)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0788 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -6.27566	SlogP: 3.99922	Reactive groups: 0

Topological Properties
Globularity: 0.0296234	Sterimol/B1: 2.10863	Sterimol/B2: 2.39074	Sterimol/B3: 4.50815
Sterimol/B4: 5.70552	Sterimol/L: 20.9155

Surface and Volume Properties
Accessible surface: 611.374	Positive charged surface: 383.727	Negative charged surface: 227.647	Volume: 324.375
Hydrophobic surface: 467.553	Hydrophilic surface: 143.821

Pharmacophoric Properties
Hydrogen bond donors: 3	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.