MMsINC Database Search


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MMsINC code: MMs01011072

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OC)cc1)C(=O)NCC

InChI:

InChI=1/C19H17N3O2S/c1-3-20-18(23)13-6-9-16-17(10-13)25-19-21-15(11-22(16)19)12-4-7-14(24-2)8-5-12/h4-11H,3H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.12 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.83166	SlogP: 3.7622	Reactive groups: 0

Topological Properties
Globularity: 0.00371916	Sterimol/B1: 1.98733	Sterimol/B2: 2.37576	Sterimol/B3: 2.37787
Sterimol/B4: 7.52278	Sterimol/L: 21.2087

Surface and Volume Properties
Accessible surface: 617.162	Positive charged surface: 365.642	Negative charged surface: 251.52	Volume: 329.875
Hydrophobic surface: 497.611	Hydrophilic surface: 119.551

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.