MMsINC Database Search


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MMsINC code: MMs02072657

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C19H21N3O2S/c1-24-16-8-6-13(7-9-16)17-11-22-15(12-25-19(22)21-17)10-18(23)20-14-4-2-3-5-14/h6-9,11-12,14H,2-5,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.001 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.85347	SlogP: 3.9117	Reactive groups: 0

Topological Properties
Globularity: 0.0376834	Sterimol/B1: 2.31845	Sterimol/B2: 2.98035	Sterimol/B3: 3.70735
Sterimol/B4: 10.1994	Sterimol/L: 16.734

Surface and Volume Properties
Accessible surface: 631.282	Positive charged surface: 405.636	Negative charged surface: 225.646	Volume: 338
Hydrophobic surface: 549.308	Hydrophilic surface: 81.974

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.